(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

C41H40O8 — CID 162907296

IUPAC(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
SMILESO=C(O)CCC[C@@H](C=Cc1ccccc1)c1c(O)c([C@@H](C=Cc2ccccc2)CCCC(=O)O)c(O)c2c1O[C@@H](c1ccccc1)CC2=O
InChIInChI=1S/C41H40O8/c42-32-26-33(29-16-8-3-9-17-29)49-41-37(31(19-11-21-35(45)46)25-23-28-14-6-2-7-15-28)39(47)36(40(48)38(32)41)30(18-10-20-34(43)44)24-22-27-12-4-1-5-13-27/h1-9,12-17,22-25,30-31,33,47-48H,10-11,18-21,26H2,(H,43,44)(H,45,46)/t30-,31+,33-/m1/s1
InChIKeyVDGBAYIBHQEDHS-IALKSABESA-N
MW660.76 g/mol
LogP8.91
Rot. Bonds15

About (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

(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 (PubChem CID 162907296) has the molecular formula C41H40O8 and a molecular weight of 660.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162907296
Molecular FormulaC41H40O8
Molecular Weight660.76 g/mol
Exact Mass660.27
IUPAC Name(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
SMILESO=C(O)CCC[C@@H](C=Cc1ccccc1)c1c(O)c([C@@H](C=Cc2ccccc2)CCCC(=O)O)c(O)c2c1O[C@@H](c1ccccc1)CC2=O
InChIInChI=1S/C41H40O8/c42-32-26-33(29-16-8-3-9-17-29)49-41-37(31(19-11-21-35(45)46)25-23-28-14-6-2-7-15-28)39(47)36(40(48)38(32)41)30(18-10-20-34(43)44)24-22-27-12-4-1-5-13-27/h1-9,12-17,22-25,30-31,33,47-48H,10-11,18-21,26H2,(H,43,44)(H,45,46)/t30-,31+,33-/m1/s1
InChIKeyVDGBAYIBHQEDHS-IALKSABESA-N
XLogP8.91
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CCC[C@@H](C=Cc1ccccc1)c1c(O)c([C@@H](C=Cc2ccccc2)CCCC(=O)O)c(O)c2c1O[C@@H](c1ccccc1)CC2=O.
What is the InChIKey of (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?
The InChIKey is VDGBAYIBHQEDHS-IALKSABESA-N. The full InChI is InChI=1S/C41H40O8/c42-32-26-33(29-16-8-3-9-17-29)49-41-37(31(19-11-21-35(45)46)25-23-28-14-6-2-7-15-28)39(47)36(40(48)38(32)41)30(18-10-20-34(43)44)24-22-27-12-4-1-5-13-27/h1-9,12-17,22-25,30-31,33,47-48H,10-11,18-21,26H2,(H,43,44)(H,45,46)/t30-,31+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 660.76 g/mol, XLogP of 8.91, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162907296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).