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

C20H32O2 — CID 3085254

IUPAC(3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
SMILESC=C1CC[C@@H](C(C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-13(2)7-6-12-20(5,22)17-11-9-14(3)16-10-8-15(4)18(16)19(17)21/h7-8,16-19,21-22H,3,6,9-12H2,1-2,4-5H3/t16-,17+,18+,19+,20?/m0/s1
InChIKeyWSCIOJNUJRINER-BJKADDSPSA-N
MW304.47 g/mol
LogP4.39
Rot. Bonds4

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

(3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol (PubChem CID 3085254) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
PubChem CID3085254
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
SMILESC=C1CC[C@@H](C(C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-13(2)7-6-12-20(5,22)17-11-9-14(3)16-10-8-15(4)18(16)19(17)21/h7-8,16-19,21-22H,3,6,9-12H2,1-2,4-5H3/t16-,17+,18+,19+,20?/m0/s1
InChIKeyWSCIOJNUJRINER-BJKADDSPSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol?
The IUPAC name of (3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol (CID 3085254) is (3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol.
What is the SMILES notation for (3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol?
The canonical SMILES for (3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol is C=C1CC[C@@H](C(C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of (3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol?
The InChIKey is WSCIOJNUJRINER-BJKADDSPSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)7-6-12-20(5,22)17-11-9-14(3)16-10-8-15(4)18(16)19(17)21/h7-8,16-19,21-22H,3,6,9-12H2,1-2,4-5H3/t16-,17+,18+,19+,20?/m0/s1.
What are the key properties of (3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol?
(3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol has a molecular weight of 304.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,8aR)-5-(2-hydroxy-6-methylhept-5-en-2-yl)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol is sourced from PubChem (CID 3085254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).