(3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one

C26H24O4 — CID 102194616

IUPAC(3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one
SMILESCOc1ccc(C[C@@H]2C(=O)OC(c3ccccc3)=C[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H24O4/c1-28-21-12-8-18(9-13-21)16-24-23(19-10-14-22(29-2)15-11-19)17-25(30-26(24)27)20-6-4-3-5-7-20/h3-15,17,23-24H,16H2,1-2H3/t23-,24+/m1/s1
InChIKeyHCPPPAKTWXBIAA-RPWUZVMVSA-N
MW400.47 g/mol
LogP5.24
Rot. Bonds6

About (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one

(3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one (PubChem CID 102194616) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one
PubChem CID102194616
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name(3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one
SMILESCOc1ccc(C[C@@H]2C(=O)OC(c3ccccc3)=C[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H24O4/c1-28-21-12-8-18(9-13-21)16-24-23(19-10-14-22(29-2)15-11-19)17-25(30-26(24)27)20-6-4-3-5-7-20/h3-15,17,23-24H,16H2,1-2H3/t23-,24+/m1/s1
InChIKeyHCPPPAKTWXBIAA-RPWUZVMVSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one?
The IUPAC name of (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one (CID 102194616) is (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one.
What is the SMILES notation for (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one?
The canonical SMILES for (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one is COc1ccc(C[C@@H]2C(=O)OC(c3ccccc3)=C[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one?
The InChIKey is HCPPPAKTWXBIAA-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H24O4/c1-28-21-12-8-18(9-13-21)16-24-23(19-10-14-22(29-2)15-11-19)17-25(30-26(24)27)20-6-4-3-5-7-20/h3-15,17,23-24H,16H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one?
(3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one has a molecular weight of 400.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-6-phenyl-3,4-dihydropyran-2-one is sourced from PubChem (CID 102194616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).