(2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid

C15H24O4 — CID 23253243

IUPAC(2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid
SMILESC=C[C@]1(C)CC[C@@H]([C@H](C)C(=O)O)[C@H](O)[C@H]1C(=C)CO
InChIInChI=1S/C15H24O4/c1-5-15(4)7-6-11(10(3)14(18)19)13(17)12(15)9(2)8-16/h5,10-13,16-17H,1-2,6-8H2,3-4H3,(H,18,19)/t10-,11-,12+,13-,15+/m0/s1
InChIKeyAPPDRCFLKRKOQI-DKBOKBLXSA-N
MW268.35 g/mol
LogP1.84
Rot. Bonds5

About (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid

(2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid (PubChem CID 23253243) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid
PubChem CID23253243
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid
SMILESC=C[C@]1(C)CC[C@@H]([C@H](C)C(=O)O)[C@H](O)[C@H]1C(=C)CO
InChIInChI=1S/C15H24O4/c1-5-15(4)7-6-11(10(3)14(18)19)13(17)12(15)9(2)8-16/h5,10-13,16-17H,1-2,6-8H2,3-4H3,(H,18,19)/t10-,11-,12+,13-,15+/m0/s1
InChIKeyAPPDRCFLKRKOQI-DKBOKBLXSA-N
XLogP1.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 101280480
(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 163011240
(3aS,6S,7R,7aS)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 23253246
2-[(1S,2S,3R,4S,6S)-4-ethenyl-2-hydroxy-6-[(2R)-3-hydroxy-2-methylpropanoyl]oxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoic acid
CID 163157797
[(1R,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-methylpropanoate
CID 51683932
[(1S,2S,3R,4R,5R)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-methylpropanoate
CID 38364080
2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid
CID 23241291
[(1S,2S,3R,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (2R)-3-hydroxy-2-methylpropanoate
CID 163084055
(1S,2S,3R)-1-ethenyl-1-methyl-3-propan-2-yl-2-prop-1-en-2-ylcyclohexane
CID 163017053
6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14162546
[(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate
CID 51683936
(2R)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoic acid
CID 131221986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid?
The IUPAC name of (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid (CID 23253243) is (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid is C=C[C@]1(C)CC[C@@H]([C@H](C)C(=O)O)[C@H](O)[C@H]1C(=C)CO.
What is the InChIKey of (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid?
The InChIKey is APPDRCFLKRKOQI-DKBOKBLXSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-15(4)7-6-11(10(3)14(18)19)13(17)12(15)9(2)8-16/h5,10-13,16-17H,1-2,6-8H2,3-4H3,(H,18,19)/t10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid?
(2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid has a molecular weight of 268.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid is sourced from PubChem (CID 23253243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).