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

C13H22O3 — CID 162964206

IUPACtrans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
SMILESC[C@@H](O)/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C
InChIInChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10+,13+/m0/s1
InChIKeyIHDJYDVWNNFPHR-RMQMSNBUSA-N
MW226.32 g/mol
LogP1.68
Rot. Bonds2

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

trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one (PubChem CID 162964206) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
PubChem CID162964206
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametrans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
SMILESC[C@@H](O)/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C
InChIInChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10+,13+/m0/s1
InChIKeyIHDJYDVWNNFPHR-RMQMSNBUSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
CID 10490011
Laevinol E
CID 11528800
(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one
CID 101362067
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
(4aR,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 49831849
Acaciicolinol H
CID 139590767
Acaciicolinol I
CID 139590768
9-Hydroxymegastigm-7-en-3-one
CID 15624539
(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

Frequently Asked Questions

What is the IUPAC name of trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one?
The IUPAC name of trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one (CID 162964206) is trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one.
What is the SMILES notation for trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one?
The canonical SMILES for trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one is C[C@@H](O)/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C.
What is the InChIKey of trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one?
The InChIKey is IHDJYDVWNNFPHR-RMQMSNBUSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10+,13+/m0/s1.
What are the key properties of trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one?
trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4S,5S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 162964206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).