[2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate

C32H38O15 — CID 162807941

IUPAC[2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate
SMILESO=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)CCC(=O)[C@@H]2O)[C@H](OC(=O)[C@@H]2C=CCC2)[C@H](O)[C@@H]1O)[C@@H]1C=CCC1
InChIInChI=1S/C32H38O15/c33-19-9-11-21(18(13-19)14-44-31(41)32(42)23(35)12-10-20(34)27(32)38)45-30-26(47-29(40)17-7-3-4-8-17)25(37)24(36)22(46-30)15-43-28(39)16-5-1-2-6-16/h1,3,5,7,9,11,13,16-17,22-27,30,33,35-38,42H,2,4,6,8,10,12,14-15H2/t16-,17-,22+,23-,24-,25-,26-,27+,30-,32-/m1/s1
InChIKeyOLJRKTOJXVLQEH-XAXLMGSFSA-N
MW662.64 g/mol
LogP-0.54
Rot. Bonds10

About [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate

[2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate (PubChem CID 162807941) has the molecular formula C32H38O15 and a molecular weight of 662.64 g/mol. Its IUPAC name is [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate
PubChem CID162807941
Molecular FormulaC32H38O15
Molecular Weight662.64 g/mol
Exact Mass662.22
IUPAC Name[2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate
SMILESO=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)CCC(=O)[C@@H]2O)[C@H](OC(=O)[C@@H]2C=CCC2)[C@H](O)[C@@H]1O)[C@@H]1C=CCC1
InChIInChI=1S/C32H38O15/c33-19-9-11-21(18(13-19)14-44-31(41)32(42)23(35)12-10-20(34)27(32)38)45-30-26(47-29(40)17-7-3-4-8-17)25(37)24(36)22(46-30)15-43-28(39)16-5-1-2-6-16/h1,3,5,7,9,11,13,16-17,22-27,30,33,35-38,42H,2,4,6,8,10,12,14-15H2/t16-,17-,22+,23-,24-,25-,26-,27+,30-,32-/m1/s1
InChIKeyOLJRKTOJXVLQEH-XAXLMGSFSA-N
XLogP-0.54
TPSA235.81 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.64
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-[3-(cyclopent-2-ene-1-carbonyloxy)-6-(cyclopent-2-ene-1-carbonyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-(cyclopent-2-ene-1-carbonyloxy)-1,6-dihydroxy-3-oxocyclohexane-1-carboxylate
CID 44715714
[4,5-dihydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] cyclopent-2-ene-1-carboxylate
CID 163040006
[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[[(1R,2S,3S,6R)-1,2,3,6-tetrahydroxycyclohexanecarbonyl]oxymethyl]phenoxy]oxan-2-yl]methyl benzoate
CID 98598119
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[[(1R,2S,3S,6R)-1,2,3,6-tetrahydroxycyclohexanecarbonyl]oxymethyl]phenoxy]oxan-2-yl]methyl benzoate
CID 163059178
[2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate
CID 78157325
[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 71533181
[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 163026484
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
CID 122396073
[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 71533242
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 14048611
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154
[5-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate?
The IUPAC name of [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate (CID 162807941) is [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate is O=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)CCC(=O)[C@@H]2O)[C@H](OC(=O)[C@@H]2C=CCC2)[C@H](O)[C@@H]1O)[C@@H]1C=CCC1.
What is the InChIKey of [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate?
The InChIKey is OLJRKTOJXVLQEH-XAXLMGSFSA-N. The full InChI is InChI=1S/C32H38O15/c33-19-9-11-21(18(13-19)14-44-31(41)32(42)23(35)12-10-20(34)27(32)38)45-30-26(47-29(40)17-7-3-4-8-17)25(37)24(36)22(46-30)15-43-28(39)16-5-1-2-6-16/h1,3,5,7,9,11,13,16-17,22-27,30,33,35-38,42H,2,4,6,8,10,12,14-15H2/t16-,17-,22+,23-,24-,25-,26-,27+,30-,32-/m1/s1.
What are the key properties of [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate?
[2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate has a molecular weight of 662.64 g/mol, XLogP of -0.54, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3R,4R,5S,6S)-3-[(1S)-cyclopent-2-ene-1-carbonyl]oxy-6-[[(1S)-cyclopent-2-ene-1-carbonyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 162807941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).