(1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol

C20H34O3 — CID 162824177

IUPAC(1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
SMILESC=C(C1CCCCC1)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@](C)(O)[C@H]2C1
InChIInChI=1S/C20H34O3/c1-13(14-7-5-4-6-8-14)15-9-10-19(2,22)16-12-18(21)20(3,23)17(16)11-15/h14-18,21-23H,1,4-12H2,2-3H3/t15-,16-,17-,18+,19+,20+/m0/s1
InChIKeyLYHIIFRNRNRIRQ-IPJCAIGPSA-N
MW322.49 g/mol
LogP3.42
Rot. Bonds2

About (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol

(1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol (PubChem CID 162824177) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
PubChem CID162824177
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
SMILESC=C(C1CCCCC1)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@](C)(O)[C@H]2C1
InChIInChI=1S/C20H34O3/c1-13(14-7-5-4-6-8-14)15-9-10-19(2,22)16-12-18(21)20(3,23)17(16)11-15/h14-18,21-23H,1,4-12H2,2-3H3/t15-,16-,17-,18+,19+,20+/m0/s1
InChIKeyLYHIIFRNRNRIRQ-IPJCAIGPSA-N
XLogP3.42
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol with MolForge

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Related Compounds

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CID 71719409
(1R,2R,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
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(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
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1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162833898

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
The IUPAC name of (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol (CID 162824177) is (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol.
What is the SMILES notation for (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
The canonical SMILES for (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol is C=C(C1CCCCC1)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@](C)(O)[C@H]2C1.
What is the InChIKey of (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
The InChIKey is LYHIIFRNRNRIRQ-IPJCAIGPSA-N. The full InChI is InChI=1S/C20H34O3/c1-13(14-7-5-4-6-8-14)15-9-10-19(2,22)16-12-18(21)20(3,23)17(16)11-15/h14-18,21-23H,1,4-12H2,2-3H3/t15-,16-,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
(1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol has a molecular weight of 322.49 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,4R,7S,8aS)-7-(1-cyclohexylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol is sourced from PubChem (CID 162824177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).