[(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H31NO11 — CID 91600056

IUPAC[(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OC1[C@H](O)C[C@](O)(C(=O)N2CCCC2)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C29H31NO11/c31-19-7-3-17(13-21(19)33)5-9-25(36)40-24-16-29(39,28(38)30-11-1-2-12-30)15-23(35)27(24)41-26(37)10-6-18-4-8-20(32)22(34)14-18/h3-10,13-14,23-24,27,31-35,39H,1-2,11-12,15-16H2/t23-,24-,27?,29-/m1/s1
InChIKeyXLNFORWVRUFCAM-SKMQWACXSA-N
MW569.56 g/mol
LogP1.57
Rot. Bonds7

About [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 91600056) has the molecular formula C29H31NO11 and a molecular weight of 569.56 g/mol. Its IUPAC name is [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID91600056
Molecular FormulaC29H31NO11
Molecular Weight569.56 g/mol
Exact Mass569.19
IUPAC Name[(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)OC1[C@H](O)C[C@](O)(C(=O)N2CCCC2)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C29H31NO11/c31-19-7-3-17(13-21(19)33)5-9-25(36)40-24-16-29(39,28(38)30-11-1-2-12-30)15-23(35)27(24)41-26(37)10-6-18-4-8-20(32)22(34)14-18/h3-10,13-14,23-24,27,31-35,39H,1-2,11-12,15-16H2/t23-,24-,27?,29-/m1/s1
InChIKeyXLNFORWVRUFCAM-SKMQWACXSA-N
XLogP1.57
TPSA194.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 51.57
H-Bond Donors ≤ 56
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

(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,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
[(3R,5R)-3,5-dihydroxy-2-[(E)-3-(3-methylphenyl)prop-2-enoyl]oxyiodanuidyl-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145480856
4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 171318625
[(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
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 148586560
[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 142555200
(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
(1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162927383
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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 91600056) is [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OC1[C@H](O)C[C@](O)(C(=O)N2CCCC2)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is XLNFORWVRUFCAM-SKMQWACXSA-N. The full InChI is InChI=1S/C29H31NO11/c31-19-7-3-17(13-21(19)33)5-9-25(36)40-24-16-29(39,28(38)30-11-1-2-12-30)15-23(35)27(24)41-26(37)10-6-18-4-8-20(32)22(34)14-18/h3-10,13-14,23-24,27,31-35,39H,1-2,11-12,15-16H2/t23-,24-,27?,29-/m1/s1.
What are the key properties of [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 569.56 g/mol, XLogP of 1.57, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-5-(pyrrolidine-1-carbonyl)cyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 91600056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).