Daucol

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Basic information

CAS: 887-08-1
Standard SMILES: CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)CC[C@]12O3
InChIKey: VLIUMVVQGMLOJG-SEBNEYGDSA-N
Molecular formula: C15H26O2
Average molar mass: 238.37 g/mol
Monoisotopic mass: 238.19328007

Overview

Daucol is a member of oxanes.

Names & identifiers

Preferred name: Daucol
IUPAC: (1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol
English name: (1R)-1β-Isopropyl-3aβ,6-dimethyl-6β,8aβ-epoxydecahydroazulene-5α-ol
Molecular formula: C15H26O2
Molecular weight: 238.36574

Names & synonyms

Daucol(-)-DaucolDaucol [MI]UNII-I0ZU59LV27I0ZU59LV27(3R,3aS,6S,7S,8aR)-Octahydro-6,8a-dimethyl-3-(1-methylethyl)-1H-3a,6-epoxyazulen-7-ol1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R,3aS,6S,7S,8aR)-DTXSID90331810(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol1H-3a,6-Epoxyazulen-7-ol, 2,3,4,5,6,7.alpha.,8,8a-octahydro-3.alpha.-isopropyl-6.beta.,8a.alpha.-dimethyl-, (-)-cis-5.beta.,8.beta.-Epoxydaucan-9.alpha.-ol(1S,2R,5R,7S,8S)-5,8-dimethyl-2-propan-2-yl-11-oxatricyclo(6.2.1.01,5)undecan-7-ol

Show more names

(1R)-1β-Isopropyl-3aβ,6-dimethyl-6β,8aβ-epoxydecahydroazulene-5α-ol2,3,3a,4,5,6,7,8,8a-Nonahydro-6β,8aα-dimethyl-3α-isopropyl-1H-3aα,6α-epoxyazulen-7β-ol

1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, [3R-(3.alpha.,3a.alpha.,6.alpha.,7.beta.,8a.alpha.)]-cis-5beta,8beta-Epoxydaucan-9alpha-ol (Daucol)RefChem:131000DTXCID40282904cis-5beta,8beta-Epoxydaucan-9alpha-ol1H-3a,6-Epoxyazulen-7-ol, 2,3,4,5,6,7alpha,8,8a-octahydro-3alpha-isopropyl-6beta,8aalpha-dimethyl-, (-)-1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R-(3alpha,3aalpha,6alpha,7beta,8aalpha))-VLIUMVVQGMLOJG-NLXYCFSDSA-N

Database identifiers

CAS: 887-08-1
PubChem CID: 442363
DTXSID: DTXSID90331810
ChEBI: CHEBI:4329
UNII: I0ZU59LV27
Nikkaji: J9.855H

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 340

Physicochemical properties

Melting point: 113 · 113-115°
alpha: 20 · D20 -16.9° (c = 2.76 in ethanol)
Boiling point: 2 · bp2 124-132°
LogP: 3.073 · 3.073 (est)
FDA UNII: 0 ZU59LV27 · I0ZU59LV27

Chemistry & industry

Additional notes

DefinitionChEBI: Daucol is a member of oxanes.

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Compound notes

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