Dactylomelol

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Basic information

CAS: 126739-08-0
Standard SMILES: C=C[C@@](C)(O)CC[C@H]1[C@](C)(CC[C@H](Br)C(C)(C)Cl)[C@@H]2CC[C@@]1(C)O2
InChIKey: VSSCBHMVVWLKMO-BRMIGGSTSA-N
Molecular formula: C20H34BrClO2
Average molar mass: 421.8 g/mol
Monoisotopic mass: 420.14307

Overview

Dactylomelol has been reported in Aplysia dactylomela with data available.

Names & identifiers

Preferred name: Dactylomelol
IUPAC: (3S)-5-[(1R,2S,3S,4S)-3-[(3S)-3-bromo-4-chloro-4-methylpentyl]-1,3-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-3-ol

Names & synonyms

dactylomelol(-)-Dactylomelol126739-08-0(3S)-5-[(1R,2S,3S,4S)-3-[(3S)-3-bromo-4-chloro-4-methylpentyl]-1,3-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-3-ol7-Oxabicyclo(2.2.1)heptane-2-propanol, 3-(3-bromo-4-chloro-4-methylpentyl)-alpha-ethenyl-alpha,1,3-trimethyl-, (1S-(1alpha,2beta(R*),3alpha(R*),4alpha))-(3S)-5-((1R,2S,3S,4S)-3-((3S)-3-bromo-4-chloro-4-methylpentyl)-1,3-dimethyl-7-oxabicyclo(2.2.1)heptan-2-yl)-3-methylpent-1-en-3-ol(3S)-5-(3-((3S)-3-bromo-4-chloro-4-methylpentyl)-1,3-dimethyl-7-oxabicyclo(2.2.1)heptan-2-yl)-3-methylpent-1-en-3-ol(3S)-5-[3-[(3S)-3-bromo-4-chloro-4-methylpentyl]-1,3-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-3-ol(3S)-5-{(1R,2S,3S,4S)-3-[(3S)-3-Bromo-4-chloro-4-methylpentyl]-1,3-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}-3-methylpent-1-en-3-olRefChem:130719CHEMBL524637DTXSID60925689

Show more names

5-[3-(3-Bromo-4-chloro-4-methylpentyl)-1,3-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-3-ol

Database identifiers

CAS: 126739-08-0
PubChem CID: 180447
DTXSID: DTXSID60925689
ChEMBL: CHEMBL524637

Properties

Computed structural properties

XLogP: 5.2
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 24
Formal charge: 0
Complexity: 482

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Compound notes

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