(4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C15H24O3 — CID 14890372

IUPAC(4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H24O3/c1-8(2)11-7-15(4)9(3)5-10(16)6-12(15)14(18)13(11)17/h9,11-14,17-18H,1,5-7H2,2-4H3/t9-,11+,12+,13+,14-,15+/m0/s1
InChIKeyYXAAITDACDFQGY-DXSVJQKISA-N
MW252.35 g/mol
LogP1.93
Rot. Bonds1

About (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 14890372) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID14890372
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H24O3/c1-8(2)11-7-15(4)9(3)5-10(16)6-12(15)14(18)13(11)17/h9,11-14,17-18H,1,5-7H2,2-4H3/t9-,11+,12+,13+,14-,15+/m0/s1
InChIKeyYXAAITDACDFQGY-DXSVJQKISA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 14890372) is (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is C=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](O)[C@@H]1O.
What is the InChIKey of (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is YXAAITDACDFQGY-DXSVJQKISA-N. The full InChI is InChI=1S/C15H24O3/c1-8(2)11-7-15(4)9(3)5-10(16)6-12(15)14(18)13(11)17/h9,11-14,17-18H,1,5-7H2,2-4H3/t9-,11+,12+,13+,14-,15+/m0/s1.
What are the key properties of (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 14890372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).