(3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one

C15H24O3 — CID 139591036

IUPAC(3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one
SMILESC[C@@H]1CC(=O)C2=C(C(C)(C)O)[C@@H](O)C(C)(C)C[C@H]21
InChIInChI=1S/C15H24O3/c1-8-6-10(16)11-9(8)7-14(2,3)13(17)12(11)15(4,5)18/h8-9,13,17-18H,6-7H2,1-5H3/t8-,9+,13-/m1/s1
InChIKeyGZDJZRPINSSYKN-VYUIOLGVSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

About (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one

(3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one (PubChem CID 139591036) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one
PubChem CID139591036
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one
SMILESC[C@@H]1CC(=O)C2=C(C(C)(C)O)[C@@H](O)C(C)(C)C[C@H]21
InChIInChI=1S/C15H24O3/c1-8-6-10(16)11-9(8)7-14(2,3)13(17)12(11)15(4,5)18/h8-9,13,17-18H,6-7H2,1-5H3/t8-,9+,13-/m1/s1
InChIKeyGZDJZRPINSSYKN-VYUIOLGVSA-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 (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one?
The IUPAC name of (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one (CID 139591036) is (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one?
The canonical SMILES for (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one is C[C@@H]1CC(=O)C2=C(C(C)(C)O)[C@@H](O)C(C)(C)C[C@H]21.
What is the InChIKey of (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one?
The InChIKey is GZDJZRPINSSYKN-VYUIOLGVSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-6-10(16)11-9(8)7-14(2,3)13(17)12(11)15(4,5)18/h8-9,13,17-18H,6-7H2,1-5H3/t8-,9+,13-/m1/s1.
What are the key properties of (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one?
(3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-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 (3R,3aS,6S)-6-hydroxy-7-(2-hydroxypropan-2-yl)-3,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 139591036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).