2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid

C15H22O6 — CID 23241291

IUPAC2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid
SMILESC=C[C@]1(C)C[C@H](O)[C@@H](C(C)C(=O)O)[C@H](O)[C@H]1C(=C)C(=O)O
InChIInChI=1S/C15H22O6/c1-5-15(4)6-9(16)10(7(2)13(18)19)12(17)11(15)8(3)14(20)21/h5,7,9-12,16-17H,1,3,6H2,2,4H3,(H,18,19)(H,20,21)/t7?,9-,10+,11+,12-,15+/m0/s1
InChIKeyGTWQZXRKNBJSLS-URJLNCTBSA-N
MW298.34 g/mol
LogP0.90
Rot. Bonds5

About 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid

2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid (PubChem CID 23241291) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid
PubChem CID23241291
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid
SMILESC=C[C@]1(C)C[C@H](O)[C@@H](C(C)C(=O)O)[C@H](O)[C@H]1C(=C)C(=O)O
InChIInChI=1S/C15H22O6/c1-5-15(4)6-9(16)10(7(2)13(18)19)12(17)11(15)8(3)14(20)21/h5,7,9-12,16-17H,1,3,6H2,2,4H3,(H,18,19)(H,20,21)/t7?,9-,10+,11+,12-,15+/m0/s1
InChIKeyGTWQZXRKNBJSLS-URJLNCTBSA-N
XLogP0.90
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid
CID 23253243
[(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
[(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
2-[(6S,7R)-6-ethenyl-4-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enal
CID 6711888
2-[(3aR,4R,6S,7R,7aR)-6-ethenyl-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enoic acid
CID 162984485
[(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
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
(1R,2R,3R,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 101280480
(3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol
CID 23844102
2-[(5R,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-2-oxo-5,7-dihydro-4H-1-benzofuran-5-yl]prop-2-enoic acid
CID 163045963
(2R)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoic acid
CID 131221986

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid?
The IUPAC name of 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid (CID 23241291) is 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid.
What is the SMILES notation for 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid?
The canonical SMILES for 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid is C=C[C@]1(C)C[C@H](O)[C@@H](C(C)C(=O)O)[C@H](O)[C@H]1C(=C)C(=O)O.
What is the InChIKey of 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid?
The InChIKey is GTWQZXRKNBJSLS-URJLNCTBSA-N. The full InChI is InChI=1S/C15H22O6/c1-5-15(4)6-9(16)10(7(2)13(18)19)12(17)11(15)8(3)14(20)21/h5,7,9-12,16-17H,1,3,6H2,2,4H3,(H,18,19)(H,20,21)/t7?,9-,10+,11+,12-,15+/m0/s1.
What are the key properties of 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid?
2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid has a molecular weight of 298.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid is sourced from PubChem (CID 23241291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).