Carolenalol

Substructure search Find similar structures

Basic information

CAS: 79236-42-3
Standard SMILES: CC1=C2C[C@@H](O)[C@@](C)(O)[C@@H]2C[C@H]2[C@H](OC(=O)[C@H]2C)[C@@H]1O
InChIKey: DSOLHSWKROBKSB-HPUSRABXSA-N
Molecular formula: C15H22O5
Average molar mass: 282.33 g/mol
Monoisotopic mass: 282.1467238

Overview

Carolenalol has been reported in Helenium autumnale with data available.

Names & identifiers

Preferred name: Carolenalol
IUPAC: (1S,3aS,4R,7R,8S,8aR,9aR)-4,7,8-trihydroxy-1,5,8-trimethyl-1,3a,4,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
English name: (3S)-3aα,4,4aα,5,6,7,9,9aα-Octahydro-5α,6α,9β-trihydroxy-3β,5,8-trimethylazuleno[6,5-b]furan-2(3H)-one
Molecular formula: C15H22O5
Molecular weight: 282.33

Names & synonyms

Carolenalol79236-42-3Azuleno(6,5-b)furan-2(3H)-one, 3a,4,4a,5,6,7,9,9a-octahydro-5,6,9-trihydroxy-3,5,8-trimethyl-, (3S,3aR,4aR,5S,6R,9R,9aS)-(1S,3aS,4R,7R,8S,8aR,9aR)-4,7,8-trihydroxy-1,5,8-trimethyl-1,3a,4,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one(1S,3aS,4R,7R,8S,8aR,9aR)-4,7,8-trihydroxy-1,5,8-trimethyl-1,3a,4,6,7,8a,9,9a-octahydroazuleno(6,5-b)furan-2-oneRefChem:123791DTXSID401000354(3S,3aR,4aR,5S,6R,9R,9aS)-5,6,9-trihydroxy-3,5,8-trimethyl-3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one5,6,9-Trihydroxy-3,5,8-trimethyl-3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one(3S)-3aα,4,4aα,5,6,7,9,9aα-Octahydro-5α,6α,9β-trihydroxy-3β,5,8-trimethylazuleno[6,5-b]furan-2(3H)-one

Database identifiers

CAS: 79236-42-3
PubChem CID: 157491
DTXSID: DTXSID401000354
Nikkaji: J39.025I

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 87 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 20
Formal charge: 0
Complexity: 485

Physicochemical properties

Boiling point: 494.864 · 494.864±45.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.33 · 1.330±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 13.203 · 13.203±0.70(predicted)

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…