(E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C30H22O8 — CID 102502352

IUPAC(E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)c1cc2c(cc1O)O[C@H](c1ccc(O)cc1)[C@H]2C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C30H22O8/c31-19-7-1-16(2-8-19)3-11-23(33)21-14-22-27(15-25(21)35)38-30(17-4-9-20(32)10-5-17)28(22)29(37)18-6-12-24(34)26(36)13-18/h1-15,28,30-32,34-36H/b11-3+/t28-,30-/m1/s1
InChIKeyOWPVEOSYKPTAGN-DLUNCSMTSA-N
MW510.50 g/mol
LogP5.21
Rot. Bonds6

About (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 102502352) has the molecular formula C30H22O8 and a molecular weight of 510.50 g/mol. Its IUPAC name is (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID102502352
Molecular FormulaC30H22O8
Molecular Weight510.50 g/mol
Exact Mass510.13
IUPAC Name(E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)cc1)c1cc2c(cc1O)O[C@H](c1ccc(O)cc1)[C@H]2C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C30H22O8/c31-19-7-1-16(2-8-19)3-11-23(33)21-14-22-27(15-25(21)35)38-30(17-4-9-20(32)10-5-17)28(22)29(37)18-6-12-24(34)26(36)13-18/h1-15,28,30-32,34-36H/b11-3+/t28-,30-/m1/s1
InChIKeyOWPVEOSYKPTAGN-DLUNCSMTSA-N
XLogP5.21
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 102502352) is (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)c1cc2c(cc1O)O[C@H](c1ccc(O)cc1)[C@H]2C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is OWPVEOSYKPTAGN-DLUNCSMTSA-N. The full InChI is InChI=1S/C30H22O8/c31-19-7-1-16(2-8-19)3-11-23(33)21-14-22-27(15-25(21)35)38-30(17-4-9-20(32)10-5-17)28(22)29(37)18-6-12-24(34)26(36)13-18/h1-15,28,30-32,34-36H/b11-3+/t28-,30-/m1/s1.
What are the key properties of (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 510.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 102502352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).