[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

C38H44O16 — CID 44715714

IUPAC[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
SMILESO=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1
InChIInChI=1S/C38H44O16/c39-24-13-15-26(23(17-24)18-50-37(47)38(48)28(41)16-14-25(40)32(38)54-35(46)22-11-5-6-12-22)51-36-31(53-34(45)21-9-3-4-10-21)30(43)29(42)27(52-36)19-49-33(44)20-7-1-2-8-20/h1,3,5,7,9,11,13,15,17,20-22,27-32,36,39,41-43,48H,2,4,6,8,10,12,14,16,18-19H2
InChIKeyVAZXQMYIQNKBRG-UHFFFAOYSA-N
MW756.75 g/mol
LogP0.98
Rot. Bonds12

About [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

[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 (PubChem CID 44715714) has the molecular formula C38H44O16 and a molecular weight of 756.75 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID44715714
Molecular FormulaC38H44O16
Molecular Weight756.75 g/mol
Exact Mass756.26
IUPAC Name[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
SMILESO=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1
InChIInChI=1S/C38H44O16/c39-24-13-15-26(23(17-24)18-50-37(47)38(48)28(41)16-14-25(40)32(38)54-35(46)22-11-5-6-12-22)51-36-31(53-34(45)21-9-3-4-10-21)30(43)29(42)27(52-36)19-49-33(44)20-7-1-2-8-20/h1,3,5,7,9,11,13,15,17,20-22,27-32,36,39,41-43,48H,2,4,6,8,10,12,14,16,18-19H2
InChIKeyVAZXQMYIQNKBRG-UHFFFAOYSA-N
XLogP0.98
TPSA241.88 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.75
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[(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-[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-[(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-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 71533181
[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-[(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
[5-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598
[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
CID 44577154

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1.
What is the InChIKey of [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?
The InChIKey is VAZXQMYIQNKBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O16/c39-24-13-15-26(23(17-24)18-50-37(47)38(48)28(41)16-14-25(40)32(38)54-35(46)22-11-5-6-12-22)51-36-31(53-34(45)21-9-3-4-10-21)30(43)29(42)27(52-36)19-49-33(44)20-7-1-2-8-20/h1,3,5,7,9,11,13,15,17,20-22,27-32,36,39,41-43,48H,2,4,6,8,10,12,14,16,18-19H2.
What are the key properties of [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?
[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 has a molecular weight of 756.75 g/mol, XLogP of 0.98, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 44715714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).