(4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

C15H24O2 — CID 163050363

IUPAC(4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC=C1CCC(=O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11,13-14,17H,3,5-8H2,1-2,4H3/t11-,13+,14-,15-/m0/s1
InChIKeyGCPDRNZIBLNTCH-ATGSNQNLSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

About (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 163050363) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID163050363
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESC=C1CCC(=O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11,13-14,17H,3,5-8H2,1-2,4H3/t11-,13+,14-,15-/m0/s1
InChIKeyGCPDRNZIBLNTCH-ATGSNQNLSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 163050363) is (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is C=C1CCC(=O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12.
What is the InChIKey of (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is GCPDRNZIBLNTCH-ATGSNQNLSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11,13-14,17H,3,5-8H2,1-2,4H3/t11-,13+,14-,15-/m0/s1.
What are the key properties of (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 163050363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).