(3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol

C21H36O3 — CID 22832764

IUPAC(3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
SMILESC=C1CC[C@@H](C(C)CCC(O)C(C)(C)OC)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C21H36O3/c1-13-7-11-17(20(23)19-15(3)8-10-16(13)19)14(2)9-12-18(22)21(4,5)24-6/h8,14,16-20,22-23H,1,7,9-12H2,2-6H3/t14?,16-,17-,18?,19+,20+/m0/s1
InChIKeyVILFYEDUYHTBBR-ILZFJJQQSA-N
MW336.52 g/mol
LogP4.10
Rot. Bonds6

About (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol

(3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol (PubChem CID 22832764) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
PubChem CID22832764
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
SMILESC=C1CC[C@@H](C(C)CCC(O)C(C)(C)OC)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C21H36O3/c1-13-7-11-17(20(23)19-15(3)8-10-16(13)19)14(2)9-12-18(22)21(4,5)24-6/h8,14,16-20,22-23H,1,7,9-12H2,2-6H3/t14?,16-,17-,18?,19+,20+/m0/s1
InChIKeyVILFYEDUYHTBBR-ILZFJJQQSA-N
XLogP4.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol?
The IUPAC name of (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol (CID 22832764) is (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol.
What is the SMILES notation for (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol?
The canonical SMILES for (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol is C=C1CC[C@@H](C(C)CCC(O)C(C)(C)OC)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol?
The InChIKey is VILFYEDUYHTBBR-ILZFJJQQSA-N. The full InChI is InChI=1S/C21H36O3/c1-13-7-11-17(20(23)19-15(3)8-10-16(13)19)14(2)9-12-18(22)21(4,5)24-6/h8,14,16-20,22-23H,1,7,9-12H2,2-6H3/t14?,16-,17-,18?,19+,20+/m0/s1.
What are the key properties of (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol?
(3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol has a molecular weight of 336.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,8aR)-5-(5-hydroxy-6-methoxy-6-methylheptan-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol is sourced from PubChem (CID 22832764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).