(2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one

C35H34O5 — CID 122206384

IUPAC(2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c([C@@H](/C=C/c2ccccc2)C[C@@H](O)CCc2ccccc2)c2c1C(=O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C35H34O5/c1-39-32-23-29(37)33(35-34(32)30(38)22-31(40-35)26-15-9-4-10-16-26)27(19-17-24-11-5-2-6-12-24)21-28(36)20-18-25-13-7-3-8-14-25/h2-17,19,23,27-28,31,36-37H,18,20-22H2,1H3/b19-17+/t27-,28-,31+/m0/s1
InChIKeyPNWFWJQORDWLCF-LWBYYQCZSA-N
MW534.65 g/mol
LogP7.29
Rot. Bonds10

About (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one

(2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 122206384) has the molecular formula C35H34O5 and a molecular weight of 534.65 g/mol. Its IUPAC name is (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID122206384
Molecular FormulaC35H34O5
Molecular Weight534.65 g/mol
Exact Mass534.24
IUPAC Name(2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c([C@@H](/C=C/c2ccccc2)C[C@@H](O)CCc2ccccc2)c2c1C(=O)C[C@H](c1ccccc1)O2
InChIInChI=1S/C35H34O5/c1-39-32-23-29(37)33(35-34(32)30(38)22-31(40-35)26-15-9-4-10-16-26)27(19-17-24-11-5-2-6-12-24)21-28(36)20-18-25-13-7-3-8-14-25/h2-17,19,23,27-28,31,36-37H,18,20-22H2,1H3/b19-17+/t27-,28-,31+/m0/s1
InChIKeyPNWFWJQORDWLCF-LWBYYQCZSA-N
XLogP7.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 132987788
(E)-5-[8-[(E)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-6-enoic acid
CID 56834170
(5R)-5-[(2R)-8-[(3S)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-6-enoic acid
CID 162907296
(2S)-5,7-dimethoxy-8-(methoxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162807777
6,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 24978119
1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 162842193
(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 3075480
(3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one
CID 98050771
7-hydroxy-2-(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-5-methoxy-2,3-dihydrochromen-4-one
CID 74819419
5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 122415336
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
2-(4-bromophenyl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 166172034

Frequently Asked Questions

What is the IUPAC name of (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one (CID 122206384) is (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one is COc1cc(O)c([C@@H](/C=C/c2ccccc2)C[C@@H](O)CCc2ccccc2)c2c1C(=O)C[C@H](c1ccccc1)O2.
What is the InChIKey of (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is PNWFWJQORDWLCF-LWBYYQCZSA-N. The full InChI is InChI=1S/C35H34O5/c1-39-32-23-29(37)33(35-34(32)30(38)22-31(40-35)26-15-9-4-10-16-26)27(19-17-24-11-5-2-6-12-24)21-28(36)20-18-25-13-7-3-8-14-25/h2-17,19,23,27-28,31,36-37H,18,20-22H2,1H3/b19-17+/t27-,28-,31+/m0/s1.
What are the key properties of (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one?
(2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 534.65 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 122206384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).