(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one

C13H22O4 — CID 101362067

IUPAC(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/[C@@H](C)O
InChIInChI=1S/C13H22O4/c1-9-6-11(16)7-12(3,8-14)13(9,17)5-4-10(2)15/h4-5,9-10,14-15,17H,6-8H2,1-3H3/b5-4+/t9-,10-,12-,13-/m1/s1
InChIKeyRLKZNMMKYFJAPM-UVJNOFBYSA-N
MW242.31 g/mol
LogP0.65
Rot. Bonds3

About (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one

(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one (PubChem CID 101362067) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one
PubChem CID101362067
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/[C@@H](C)O
InChIInChI=1S/C13H22O4/c1-9-6-11(16)7-12(3,8-14)13(9,17)5-4-10(2)15/h4-5,9-10,14-15,17H,6-8H2,1-3H3/b5-4+/t9-,10-,12-,13-/m1/s1
InChIKeyRLKZNMMKYFJAPM-UVJNOFBYSA-N
XLogP0.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one with MolForge

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Related Compounds

4,5-Dihydroblumenol
CID 21630916
4-Hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 23136584
(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 15847407
Acaciicolinol H
CID 139590767
Acaciicolinol I
CID 139590768
trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 162964206
9-Hydroxymegastigm-7-en-3-one
CID 15624539
(1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione
CID 163027803
(4S)-4-Hydroxy-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3-(hydroxymethyl)-5,5-dimethyl-2-cyclohexen-1-one
CID 10977562
(E)-5-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-3-methylpent-4-enoic acid
CID 56603819
(2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one
CID 134901283
(5R)-5-hydroxy-12-methyltricyclo[6.2.2.01,6]dodeca-3,11-dien-10-one
CID 135042302

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one?
The IUPAC name of (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one (CID 101362067) is (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one is C[C@@H]1CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/[C@@H](C)O.
What is the InChIKey of (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one?
The InChIKey is RLKZNMMKYFJAPM-UVJNOFBYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9-6-11(16)7-12(3,8-14)13(9,17)5-4-10(2)15/h4-5,9-10,14-15,17H,6-8H2,1-3H3/b5-4+/t9-,10-,12-,13-/m1/s1.
What are the key properties of (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one?
(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one has a molecular weight of 242.31 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 101362067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).