(4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one

C15H22O4 — CID 163067199

IUPAC(4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one
SMILESC=C[C@](C)(O)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O
InChIInChI=1S/C15H22O4/c1-6-14(4,18)12(17)9-10-13(2,3)11(16)7-8-15(10,5)19/h6-8,10,18-19H,1,9H2,2-5H3/t10-,14-,15-/m0/s1
InChIKeyLCXFSZISUNEVBL-LKTVYLICSA-N
MW266.34 g/mol
LogP1.41
Rot. Bonds4

About (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one

(4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 163067199) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one
PubChem CID163067199
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one
SMILESC=C[C@](C)(O)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O
InChIInChI=1S/C15H22O4/c1-6-14(4,18)12(17)9-10-13(2,3)11(16)7-8-15(10,5)19/h6-8,10,18-19H,1,9H2,2-5H3/t10-,14-,15-/m0/s1
InChIKeyLCXFSZISUNEVBL-LKTVYLICSA-N
XLogP1.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-hydroxy-4,6,6-trimethyl-5-[(3-methylfuran-2-yl)methyl]cyclohex-2-en-1-one
CID 25243607
(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
(3aS,4S,7aS)-4-hydroxy-4,7,7-trimethyl-2-prop-2-enyl-3a,7a-dihydroisoindole-1,3-dione
CID 11905422
4,4-dimethylhex-5-en-3-one
CID 10986231
(3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one
CID 162850231
methyl 2-[2-(4-acetyl-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl)-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
CID 162903640
(4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one
CID 11277186
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
(4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile
CID 11161155
methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate
CID 134948200
6-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6S)-2,2,6-trimethyl-5-oxocyclohexyl]ethyl]-6-hydroxy-2,2-dimethylpyran-3-one
CID 11004668
1,6-dimethyl-4-nitrosocyclohexa-2,4-dien-1-ol
CID 150174647

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one (CID 163067199) is (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one is C=C[C@](C)(O)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O.
What is the InChIKey of (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is LCXFSZISUNEVBL-LKTVYLICSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-14(4,18)12(17)9-10-13(2,3)11(16)7-8-15(10,5)19/h6-8,10,18-19H,1,9H2,2-5H3/t10-,14-,15-/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one?
(4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 266.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-[(3S)-3-hydroxy-3-methyl-2-oxopent-4-enyl]-4,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 163067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).