[(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

C30H33INO9- — CID 145480856

IUPAC[(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
SMILESCc1cccc(/C=C/C(=O)O[I-]C2C(OC(=O)/C=C/c3ccc(O)c(O)c3)C[C@@](O)(C(=O)N3CCCC3)C[C@H]2O)c1
InChIInChI=1S/C30H33INO9/c1-19-5-4-6-20(15-19)9-12-27(37)41-31-28-24(35)17-30(39,29(38)32-13-2-3-14-32)18-25(28)40-26(36)11-8-21-7-10-22(33)23(34)16-21/h4-12,15-16,24-25,28,33-35,39H,2-3,13-14,17-18H2,1H3/q-1/b11-8+,12-9+/t24-,25?,28?,30-/m1/s1
InChIKeySVLUVKBQMPSZBG-SZYDWTKISA-N
MW678.50 g/mol
LogP-0.53
Rot. Bonds8

About [(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

[(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 (PubChem CID 145480856) has the molecular formula C30H33INO9- and a molecular weight of 678.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145480856
Molecular FormulaC30H33INO9-
Molecular Weight678.50 g/mol
Exact Mass678.12
IUPAC Name[(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
SMILESCc1cccc(/C=C/C(=O)O[I-]C2C(OC(=O)/C=C/c3ccc(O)c(O)c3)C[C@@](O)(C(=O)N3CCCC3)C[C@H]2O)c1
InChIInChI=1S/C30H33INO9/c1-19-5-4-6-20(15-19)9-12-27(37)41-31-28-24(35)17-30(39,29(38)32-13-2-3-14-32)18-25(28)40-26(36)11-8-21-7-10-22(33)23(34)16-21/h4-12,15-16,24-25,28,33-35,39H,2-3,13-14,17-18H2,1H3/q-1/b11-8+,12-9+/t24-,25?,28?,30-/m1/s1
InChIKeySVLUVKBQMPSZBG-SZYDWTKISA-N
XLogP-0.53
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.50
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
[(1R,2R,3S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-3-(hydroxymethyl)-5-(pyrrolidine-1-carbonyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 90148890
(1S,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 6325421
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529
(3R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 90835443
(1S,3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223
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,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 7067333
(1S,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 139557019
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc(/C=C/C(=O)O[I-]C2C(OC(=O)/C=C/c3ccc(O)c(O)c3)C[C@@](O)(C(=O)N3CCCC3)C[C@H]2O)c1.
What is the InChIKey of [(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?
The InChIKey is SVLUVKBQMPSZBG-SZYDWTKISA-N. The full InChI is InChI=1S/C30H33INO9/c1-19-5-4-6-20(15-19)9-12-27(37)41-31-28-24(35)17-30(39,29(38)32-13-2-3-14-32)18-25(28)40-26(36)11-8-21-7-10-22(33)23(34)16-21/h4-12,15-16,24-25,28,33-35,39H,2-3,13-14,17-18H2,1H3/q-1/b11-8+,12-9+/t24-,25?,28?,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 678.50 g/mol, XLogP of -0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145480856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).