(6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one

C10H16O3 — CID 11063077

IUPAC(6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CO)C(C)(C)C[C@H](O)C1=O
InChIInChI=1S/C10H16O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h8,11-12H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyGXQVJCFTHJAGRK-QMMMGPOBSA-N
MW184.23 g/mol
LogP0.66
Rot. Bonds1

About (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one

(6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 11063077) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID11063077
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(CO)C(C)(C)C[C@H](O)C1=O
InChIInChI=1S/C10H16O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h8,11-12H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyGXQVJCFTHJAGRK-QMMMGPOBSA-N
XLogP0.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 11063077) is (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(CO)C(C)(C)C[C@H](O)C1=O.
What is the InChIKey of (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is GXQVJCFTHJAGRK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h8,11-12H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one?
(6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11063077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).