(4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

C15H26O3 — CID 15226665

IUPAC(4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)(O)[C@H]1CC[C@]2(C)C(=O)CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C15H26O3/c1-13(2,17)10-5-7-14(3)11(9-10)15(4,18)8-6-12(14)16/h10-11,17-18H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChIKeyCBXYYOCAFFFQQW-GVARAGBVSA-N
MW254.37 g/mol
LogP2.29
Rot. Bonds1

About (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 15226665) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID15226665
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)(O)[C@H]1CC[C@]2(C)C(=O)CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C15H26O3/c1-13(2,17)10-5-7-14(3)11(9-10)15(4,18)8-6-12(14)16/h10-11,17-18H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChIKeyCBXYYOCAFFFQQW-GVARAGBVSA-N
XLogP2.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-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 (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 15226665) is (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is CC(C)(O)[C@H]1CC[C@]2(C)C(=O)CC[C@](C)(O)[C@H]2C1.
What is the InChIKey of (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is CBXYYOCAFFFQQW-GVARAGBVSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2,17)10-5-7-14(3)11(9-10)15(4,18)8-6-12(14)16/h10-11,17-18H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1.
What are the key properties of (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 254.37 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6S,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 15226665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).