(1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol

C20H34O2 — CID 162846652

IUPAC(1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
SMILESCC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)C[C@@H](O)C(C)=CC[C@H]12
InChIInChI=1S/C20H34O2/c1-14(2)7-6-11-20(5,22)17-10-12-19(4)13-18(21)15(3)8-9-16(17)19/h7-8,16-18,21-22H,6,9-13H2,1-5H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyHMWIFHMCICZXSO-UJMXGEILSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds4

About (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol

(1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol (PubChem CID 162846652) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol.

Molecular Properties

Compound Name(1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
PubChem CID162846652
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
SMILESCC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)C[C@@H](O)C(C)=CC[C@H]12
InChIInChI=1S/C20H34O2/c1-14(2)7-6-11-20(5,22)17-10-12-19(4)13-18(21)15(3)8-9-16(17)19/h7-8,16-18,21-22H,6,9-13H2,1-5H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyHMWIFHMCICZXSO-UJMXGEILSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol?
The IUPAC name of (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol (CID 162846652) is (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol.
What is the SMILES notation for (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol?
The canonical SMILES for (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol is CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@@]2(C)C[C@@H](O)C(C)=CC[C@H]12.
What is the InChIKey of (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol?
The InChIKey is HMWIFHMCICZXSO-UJMXGEILSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)7-6-11-20(5,22)17-10-12-19(4)13-18(21)15(3)8-9-16(17)19/h7-8,16-18,21-22H,6,9-13H2,1-5H3/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol?
(1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5R,8aR)-1-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol is sourced from PubChem (CID 162846652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).