(E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C34H34O8 — CID 118728407

IUPAC(E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)C2(C(=O)/C=C/c3ccc(O)c(OC)c3)CCC=C[C@@H]2c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C34H34O8/c1-39-28-15-12-24(21-31(28)42-4)25-7-5-6-18-34(25,32(37)16-10-22-8-13-26(35)29(19-22)40-2)33(38)17-11-23-9-14-27(36)30(20-23)41-3/h5,7-17,19-21,25,35-36H,6,18H2,1-4H3/b16-10+,17-11+/t25-/m1/s1
InChIKeyDNDGEKQXGPRAKE-AZSFKJRMSA-N
MW570.64 g/mol
LogP6.12
Rot. Bonds11

About (E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 118728407) has the molecular formula C34H34O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is (E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID118728407
Molecular FormulaC34H34O8
Molecular Weight570.64 g/mol
Exact Mass570.23
IUPAC Name(E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)C2(C(=O)/C=C/c3ccc(O)c(OC)c3)CCC=C[C@@H]2c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C34H34O8/c1-39-28-15-12-24(21-31(28)42-4)25-7-5-6-18-34(25,32(37)16-10-22-8-13-26(35)29(19-22)40-2)33(38)17-11-23-9-14-27(36)30(20-23)41-3/h5,7-17,19-21,25,35-36H,6,18H2,1-4H3/b16-10+,17-11+/t25-/m1/s1
InChIKeyDNDGEKQXGPRAKE-AZSFKJRMSA-N
XLogP6.12
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 118728407) is (E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)C2(C(=O)/C=C/c3ccc(O)c(OC)c3)CCC=C[C@@H]2c2ccc(OC)c(OC)c2)ccc1O.
What is the InChIKey of (E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DNDGEKQXGPRAKE-AZSFKJRMSA-N. The full InChI is InChI=1S/C34H34O8/c1-39-28-15-12-24(21-31(28)42-4)25-7-5-6-18-34(25,32(37)16-10-22-8-13-26(35)29(19-22)40-2)33(38)17-11-23-9-14-27(36)30(20-23)41-3/h5,7-17,19-21,25,35-36H,6,18H2,1-4H3/b16-10+,17-11+/t25-/m1/s1.
What are the key properties of (E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 570.64 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 118728407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).