(3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H24O3 — CID 15337647

IUPAC(3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C(C)(C)O)C[C@@]21C
InChIInChI=1S/C15H24O3/c1-9-12(16)6-5-10-7-13(17)11(14(2,3)18)8-15(9,10)4/h7,9,11-12,16,18H,5-6,8H2,1-4H3/t9-,11+,12+,15+/m0/s1
InChIKeyDPWBZLGGTAMQBM-AYIJCJCZSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

About (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 15337647) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID15337647
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C(C)(C)O)C[C@@]21C
InChIInChI=1S/C15H24O3/c1-9-12(16)6-5-10-7-13(17)11(14(2,3)18)8-15(9,10)4/h7,9,11-12,16,18H,5-6,8H2,1-4H3/t9-,11+,12+,15+/m0/s1
InChIKeyDPWBZLGGTAMQBM-AYIJCJCZSA-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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 15337647) is (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@H]1[C@H](O)CCC2=CC(=O)[C@H](C(C)(C)O)C[C@@]21C.
What is the InChIKey of (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is DPWBZLGGTAMQBM-AYIJCJCZSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-12(16)6-5-10-7-13(17)11(14(2,3)18)8-15(9,10)4/h7,9,11-12,16,18H,5-6,8H2,1-4H3/t9-,11+,12+,15+/m0/s1.
What are the key properties of (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-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 (3S,4aR,5R,6R)-6-hydroxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 15337647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).