(3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one

C20H30O2 — CID 162882717

IUPAC(3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3C(C)=CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-12(2)14-10-18(22)20(5)11-16-13(3)6-7-17(21)19(16,4)9-8-15(14)20/h6,14-17,21H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19+,20-/m1/s1
InChIKeyQXGXQFHTSZQPIJ-DZXGNUPDSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds1

About (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one

(3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one (PubChem CID 162882717) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one.

Molecular Properties

Compound Name(3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one
PubChem CID162882717
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3C(C)=CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-12(2)14-10-18(22)20(5)11-16-13(3)6-7-17(21)19(16,4)9-8-15(14)20/h6,14-17,21H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19+,20-/m1/s1
InChIKeyQXGXQFHTSZQPIJ-DZXGNUPDSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one?
The IUPAC name of (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one (CID 162882717) is (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one.
What is the SMILES notation for (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one?
The canonical SMILES for (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one is C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3C(C)=CC[C@H](O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one?
The InChIKey is QXGXQFHTSZQPIJ-DZXGNUPDSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)14-10-18(22)20(5)11-16-13(3)6-7-17(21)19(16,4)9-8-15(14)20/h6,14-17,21H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19+,20-/m1/s1.
What are the key properties of (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one?
(3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,6S,9aR,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-3,3a,4,5,6,7,9a,10-octahydro-2H-benzo[g]azulen-1-one is sourced from PubChem (CID 162882717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).