(3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one

C28H30O4 — CID 172773879

IUPAC(3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1ccc(C(c2ccc(C)cc2)c2cccc(C)c2OC[C@@H]2C(=O)OCC[C@H]2O)cc1
InChIInChI=1S/C28H30O4/c1-18-7-11-21(12-8-18)26(22-13-9-19(2)10-14-22)23-6-4-5-20(3)27(23)32-17-24-25(29)15-16-31-28(24)30/h4-14,24-26,29H,15-17H2,1-3H3/t24-,25+/m0/s1
InChIKeyNICBTWXEEATWPN-LOSJGSFVSA-N
MW430.54 g/mol
LogP5.09
Rot. Bonds6

About (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one

(3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one (PubChem CID 172773879) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
PubChem CID172773879
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name(3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one
SMILESCc1ccc(C(c2ccc(C)cc2)c2cccc(C)c2OC[C@@H]2C(=O)OCC[C@H]2O)cc1
InChIInChI=1S/C28H30O4/c1-18-7-11-21(12-8-18)26(22-13-9-19(2)10-14-22)23-6-4-5-20(3)27(23)32-17-24-25(29)15-16-31-28(24)30/h4-14,24-26,29H,15-17H2,1-3H3/t24-,25+/m0/s1
InChIKeyNICBTWXEEATWPN-LOSJGSFVSA-N
XLogP5.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
The IUPAC name of (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one (CID 172773879) is (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one is Cc1ccc(C(c2ccc(C)cc2)c2cccc(C)c2OC[C@@H]2C(=O)OCC[C@H]2O)cc1.
What is the InChIKey of (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
The InChIKey is NICBTWXEEATWPN-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H30O4/c1-18-7-11-21(12-8-18)26(22-13-9-19(2)10-14-22)23-6-4-5-20(3)27(23)32-17-24-25(29)15-16-31-28(24)30/h4-14,24-26,29H,15-17H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one?
(3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one has a molecular weight of 430.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[2-[bis(4-methylphenyl)methyl]-6-methylphenoxy]methyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 172773879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).