(3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene

C21H36O — CID 163060601

IUPAC(3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene
SMILESCO[C@@]1(C)CC[C@@H]([C@H](C)CCC=C(C)C)C[C@@H]2C(C)=CC[C@H]21
InChIInChI=1S/C21H36O/c1-15(2)8-7-9-16(3)18-12-13-21(5,22-6)20-11-10-17(4)19(20)14-18/h8,10,16,18-20H,7,9,11-14H2,1-6H3/t16-,18-,19-,20-,21+/m1/s1
InChIKeyGZCIZEZRHGPZQL-MLZLACJZSA-N
MW304.52 g/mol
LogP6.16
Rot. Bonds5

About (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene

(3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene (PubChem CID 163060601) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene.

Molecular Properties

Compound Name(3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene
PubChem CID163060601
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name(3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene
SMILESCO[C@@]1(C)CC[C@@H]([C@H](C)CCC=C(C)C)C[C@@H]2C(C)=CC[C@H]21
InChIInChI=1S/C21H36O/c1-15(2)8-7-9-16(3)18-12-13-21(5,22-6)20-11-10-17(4)19(20)14-18/h8,10,16,18-20H,7,9,11-14H2,1-6H3/t16-,18-,19-,20-,21+/m1/s1
InChIKeyGZCIZEZRHGPZQL-MLZLACJZSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene?
The IUPAC name of (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene (CID 163060601) is (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene.
What is the SMILES notation for (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene?
The canonical SMILES for (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene is CO[C@@]1(C)CC[C@@H]([C@H](C)CCC=C(C)C)C[C@@H]2C(C)=CC[C@H]21.
What is the InChIKey of (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene?
The InChIKey is GZCIZEZRHGPZQL-MLZLACJZSA-N. The full InChI is InChI=1S/C21H36O/c1-15(2)8-7-9-16(3)18-12-13-21(5,22-6)20-11-10-17(4)19(20)14-18/h8,10,16,18-20H,7,9,11-14H2,1-6H3/t16-,18-,19-,20-,21+/m1/s1.
What are the key properties of (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene?
(3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene has a molecular weight of 304.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,8S,8aR)-8-methoxy-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene is sourced from PubChem (CID 163060601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).