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

C15H22O3 — CID 14543486

IUPAC(3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=C(C)[C@@]1(O)C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C
InChIInChI=1S/C15H22O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h7,10,12,16,18H,1,5-6,8H2,2-4H3/t10-,12+,14+,15-/m0/s1
InChIKeySFNQVDIXXKZSCB-BTQDYEIMSA-N
MW250.34 g/mol
LogP1.99
Rot. Bonds1

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

(3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 14543486) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID14543486
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=C(C)[C@@]1(O)C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C
InChIInChI=1S/C15H22O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h7,10,12,16,18H,1,5-6,8H2,2-4H3/t10-,12+,14+,15-/m0/s1
InChIKeySFNQVDIXXKZSCB-BTQDYEIMSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 14543486) is (3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C=C(C)[C@@]1(O)C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C.
What is the InChIKey of (3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is SFNQVDIXXKZSCB-BTQDYEIMSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)15(18)8-14(4)10(3)12(16)6-5-11(14)7-13(15)17/h7,10,12,16,18H,1,5-6,8H2,2-4H3/t10-,12+,14+,15-/m0/s1.
What are the key properties of (3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5R,6R)-3,6-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 14543486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).