(4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one

C15H24O3 — CID 71463282

IUPAC(4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H24O3/c1-9-5-10(16)7-15(4)8-13(17)12(6-11(9)15)14(2,3)18/h5,11-13,17-18H,6-8H2,1-4H3/t11-,12+,13+,15+/m0/s1
InChIKeyMEPRCLDIBSGQBP-KYEXWDHISA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

About (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one

(4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 71463282) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID71463282
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H24O3/c1-9-5-10(16)7-15(4)8-13(17)12(6-11(9)15)14(2,3)18/h5,11-13,17-18H,6-8H2,1-4H3/t11-,12+,13+,15+/m0/s1
InChIKeyMEPRCLDIBSGQBP-KYEXWDHISA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 71463282) is (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one is CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@H]12.
What is the InChIKey of (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is MEPRCLDIBSGQBP-KYEXWDHISA-N. The full InChI is InChI=1S/C15H24O3/c1-9-5-10(16)7-15(4)8-13(17)12(6-11(9)15)14(2,3)18/h5,11-13,17-18H,6-8H2,1-4H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8aS)-7-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 71463282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).