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

C15H22O3 — CID 155543118

IUPAC(3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)[C@H](O)C[C@@H]2C
InChIInChI=1S/C15H22O3/c1-8(2)10-7-15(4)9(3)5-13(17)14(18)11(15)6-12(10)16/h6,9-10,13-14,17-18H,1,5,7H2,2-4H3/t9-,10-,13+,14-,15+/m0/s1
InChIKeyOCZNKZTZGZPZCU-MHCWDXNASA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds1

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

(3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 155543118) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID155543118
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)[C@H](O)C[C@@H]2C
InChIInChI=1S/C15H22O3/c1-8(2)10-7-15(4)9(3)5-13(17)14(18)11(15)6-12(10)16/h6,9-10,13-14,17-18H,1,5,7H2,2-4H3/t9-,10-,13+,14-,15+/m0/s1
InChIKeyOCZNKZTZGZPZCU-MHCWDXNASA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 155543118) is (3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)[C@H](O)C[C@@H]2C.
What is the InChIKey of (3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is OCZNKZTZGZPZCU-MHCWDXNASA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)10-7-15(4)9(3)5-13(17)14(18)11(15)6-12(10)16/h6,9-10,13-14,17-18H,1,5,7H2,2-4H3/t9-,10-,13+,14-,15+/m0/s1.
What are the key properties of (3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5S,7R,8S)-7,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 155543118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).