[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C28H29NO11 — CID 91333625

IUPAC[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)NC2CC2)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C28H29NO11/c30-18-7-1-15(11-20(18)32)3-9-24(35)39-23-14-28(38,27(37)29-17-5-6-17)13-22(34)26(23)40-25(36)10-4-16-2-8-19(31)21(33)12-16/h1-4,7-12,17,22-23,26,30-34,38H,5-6,13-14H2,(H,29,37)/t22-,23-,26-,28+/m1/s1
InChIKeyMWWBPVSHAIEQFQ-ZROLIBMPSA-N
MW555.54 g/mol
LogP1.22
Rot. Bonds8

About [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 91333625) has the molecular formula C28H29NO11 and a molecular weight of 555.54 g/mol. Its IUPAC name is [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID91333625
Molecular FormulaC28H29NO11
Molecular Weight555.54 g/mol
Exact Mass555.17
IUPAC Name[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)NC2CC2)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C28H29NO11/c30-18-7-1-15(11-20(18)32)3-9-24(35)39-23-14-28(38,27(37)29-17-5-6-17)13-22(34)26(23)40-25(36)10-4-16-2-8-19(31)21(33)12-16/h1-4,7-12,17,22-23,26,30-34,38H,5-6,13-14H2,(H,29,37)/t22-,23-,26-,28+/m1/s1
InChIKeyMWWBPVSHAIEQFQ-ZROLIBMPSA-N
XLogP1.22
TPSA203.08 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 51.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 90145778
[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 4-(3,4-dihydroxyphenyl)but-2-enoate
CID 123955447
[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexyl] (E)-4-(3,4-dihydroxyphenyl)but-2-enoate
CID 90145785
[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2,3,5-trihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59364399
(1S,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 6325421
trans-(1S,3R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 5316648
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid;(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 167593484
(1R,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163059033
methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
CID 22297569
(1R,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 53393511
methyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
CID 73037042
4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 171318625

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 91333625) is [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)NC2CC2)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is MWWBPVSHAIEQFQ-ZROLIBMPSA-N. The full InChI is InChI=1S/C28H29NO11/c30-18-7-1-15(11-20(18)32)3-9-24(35)39-23-14-28(38,27(37)29-17-5-6-17)13-22(34)26(23)40-25(36)10-4-16-2-8-19(31)21(33)12-16/h1-4,7-12,17,22-23,26,30-34,38H,5-6,13-14H2,(H,29,37)/t22-,23-,26-,28+/m1/s1.
What are the key properties of [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 555.54 g/mol, XLogP of 1.22, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 91333625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).