(4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

C10H16O3 — CID 24896698

IUPAC(4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(CO)[C@H]1CO
InChIInChI=1S/C10H16O3/c1-10(2)4-8(13)3-7(5-11)9(10)6-12/h3,9,11-12H,4-6H2,1-2H3/t9-/m1/s1
InChIKeyJPFJQHYDGYXING-SECBINFHSA-N
MW184.23 g/mol
LogP0.51
Rot. Bonds2

About (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one

(4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 24896698) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID24896698
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(CO)[C@H]1CO
InChIInChI=1S/C10H16O3/c1-10(2)4-8(13)3-7(5-11)9(10)6-12/h3,9,11-12H,4-6H2,1-2H3/t9-/m1/s1
InChIKeyJPFJQHYDGYXING-SECBINFHSA-N
XLogP0.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 5280462
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15-Hydroxysolavetivone
CID 25200393
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 5280654
3-Oxo-alpha-ionol
CID 5370052
Crocusatin C
CID 11105753
6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one
CID 45359408
Npc111520
CID 14135402
(6R,7E,9R)-9-Hydroxy-4,7-megastigmadien-3-one
CID 13857510
Oxysolavetivone
CID 74427721
Cesputularin E
CID 10062665

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (CID 24896698) is (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(CO)[C@H]1CO.
What is the InChIKey of (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JPFJQHYDGYXING-SECBINFHSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)4-8(13)3-7(5-11)9(10)6-12/h3,9,11-12H,4-6H2,1-2H3/t9-/m1/s1.
What are the key properties of (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one?
(4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 24896698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).