(3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid

C23H20O10 — CID 163157271

IUPAC(3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1)OC1CC(C(=O)O)=C[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O
InChIInChI=1S/C23H20O10/c24-15-8-14(9-16(25)20(15)27)23(31)33-18-11-13(22(29)30)10-17(21(18)28)32-19(26)7-6-12-4-2-1-3-5-12/h1-9,11,17-18,21,24-25,27-28H,10H2,(H,29,30)/t17?,18-,21+/m0/s1
InChIKeyPPNPXSMWQPXHDH-MVDKKGTRSA-N
MW456.40 g/mol
LogP1.73
Rot. Bonds6

About (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid

(3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid (PubChem CID 163157271) has the molecular formula C23H20O10 and a molecular weight of 456.40 g/mol. Its IUPAC name is (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
PubChem CID163157271
Molecular FormulaC23H20O10
Molecular Weight456.40 g/mol
Exact Mass456.11
IUPAC Name(3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1)OC1CC(C(=O)O)=C[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O
InChIInChI=1S/C23H20O10/c24-15-8-14(9-16(25)20(15)27)23(31)33-18-11-13(22(29)30)10-17(21(18)28)32-19(26)7-6-12-4-2-1-3-5-12/h1-9,11,17-18,21,24-25,27-28H,10H2,(H,29,30)/t17?,18-,21+/m0/s1
InChIKeyPPNPXSMWQPXHDH-MVDKKGTRSA-N
XLogP1.73
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid (CID 163157271) is (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid is O=C(C=Cc1ccccc1)OC1CC(C(=O)O)=C[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid?
The InChIKey is PPNPXSMWQPXHDH-MVDKKGTRSA-N. The full InChI is InChI=1S/C23H20O10/c24-15-8-14(9-16(25)20(15)27)23(31)33-18-11-13(22(29)30)10-17(21(18)28)32-19(26)7-6-12-4-2-1-3-5-12/h1-9,11,17-18,21,24-25,27-28H,10H2,(H,29,30)/t17?,18-,21+/m0/s1.
What are the key properties of (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid?
(3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid has a molecular weight of 456.40 g/mol, XLogP of 1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-hydroxy-5-(3-phenylprop-2-enoyloxy)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 163157271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).