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

C19H28O7 — CID 163157797

IUPAC2-[(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
SMILESC=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H](C(=C)C(=O)O)[C@@H](O)[C@H]1C(=C)CO
InChIInChI=1S/C19H28O7/c1-6-19(5)7-13(26-18(25)11(3)9-21)14(12(4)17(23)24)16(22)15(19)10(2)8-20/h6,11,13-16,20-22H,1-2,4,7-9H2,3,5H3,(H,23,24)/t11-,13+,14-,15-,16-,19-/m1/s1
InChIKeyPUOWNDUGNUNIQF-HAYZIVMFSA-N
MW368.43 g/mol
LogP0.91
Rot. Bonds8

About 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

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 (PubChem CID 163157797) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163157797
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name2-[(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
SMILESC=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H](C(=C)C(=O)O)[C@@H](O)[C@H]1C(=C)CO
InChIInChI=1S/C19H28O7/c1-6-19(5)7-13(26-18(25)11(3)9-21)14(12(4)17(23)24)16(22)15(19)10(2)8-20/h6,11,13-16,20-22H,1-2,4,7-9H2,3,5H3,(H,23,24)/t11-,13+,14-,15-,16-,19-/m1/s1
InChIKeyPUOWNDUGNUNIQF-HAYZIVMFSA-N
XLogP0.91
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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,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
[(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
[6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3-hydroxy-2-methylpropanoate
CID 14037319
(2S)-2-[(1S,2S,3R,4S)-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]propanoic acid
CID 23253243
2-[(1R,2R,3R,4S,6S)-3-(1-carboxyethenyl)-4-ethenyl-2,6-dihydroxy-4-methylcyclohexyl]propanoic acid
CID 23241291
[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate
CID 162844633
[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 74105485
[(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162849323
2-[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoic acid
CID 162893543
[(2R,3S,4R,4aS,5R,8R,8aS)-4,5,8-trihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
CID 124871671

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H](C(=C)C(=O)O)[C@@H](O)[C@H]1C(=C)CO.
What is the InChIKey of 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?
The InChIKey is PUOWNDUGNUNIQF-HAYZIVMFSA-N. The full InChI is InChI=1S/C19H28O7/c1-6-19(5)7-13(26-18(25)11(3)9-21)14(12(4)17(23)24)16(22)15(19)10(2)8-20/h6,11,13-16,20-22H,1-2,4,7-9H2,3,5H3,(H,23,24)/t11-,13+,14-,15-,16-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 368.43 g/mol, XLogP of 0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163157797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).