6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid

C33H35O12P — CID 140802825

IUPAC6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid
SMILESCC(=O)Oc1ccc(COP(=O)(CC(CCC(=O)O)C(=O)Cc2ccc(OC(C)=O)cc2)OCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C33H35O12P/c1-22(34)43-29-11-4-25(5-12-29)18-32(37)28(10-17-33(38)39)21-46(40,41-19-26-6-13-30(14-7-26)44-23(2)35)42-20-27-8-15-31(16-9-27)45-24(3)36/h4-9,11-16,28H,10,17-21H2,1-3H3,(H,38,39)
InChIKeyMOZNRTNBWYLSPC-UHFFFAOYSA-N
MW654.61 g/mol
LogP5.68
Rot. Bonds17

About 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid

6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid (PubChem CID 140802825) has the molecular formula C33H35O12P and a molecular weight of 654.61 g/mol. Its IUPAC name is 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid
PubChem CID140802825
Molecular FormulaC33H35O12P
Molecular Weight654.61 g/mol
Exact Mass654.19
IUPAC Name6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid
SMILESCC(=O)Oc1ccc(COP(=O)(CC(CCC(=O)O)C(=O)Cc2ccc(OC(C)=O)cc2)OCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C33H35O12P/c1-22(34)43-29-11-4-25(5-12-29)18-32(37)28(10-17-33(38)39)21-46(40,41-19-26-6-13-30(14-7-26)44-23(2)35)42-20-27-8-15-31(16-9-27)45-24(3)36/h4-9,11-16,28H,10,17-21H2,1-3H3,(H,38,39)
InChIKeyMOZNRTNBWYLSPC-UHFFFAOYSA-N
XLogP5.68
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.61
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid with MolForge

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Related Compounds

bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate
CID 130310759
(4-acetyloxyphenyl)methoxy-methylphosphinic acid
CID 14959132
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
(4-acetyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinic acid
CID 10086206
2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetic acid
CID 158628766
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730689
[4-[[(4-acetyloxyphenyl)methoxy-[(1S,3S,4S,6R)-2,3-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730703
[4-[[(4-acetyloxyphenyl)methoxy-[3,5-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-2,4,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730696

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid?
The IUPAC name of 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid (CID 140802825) is 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid.
What is the SMILES notation for 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid?
The canonical SMILES for 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid is CC(=O)Oc1ccc(COP(=O)(CC(CCC(=O)O)C(=O)Cc2ccc(OC(C)=O)cc2)OCc2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid?
The InChIKey is MOZNRTNBWYLSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O12P/c1-22(34)43-29-11-4-25(5-12-29)18-32(37)28(10-17-33(38)39)21-46(40,41-19-26-6-13-30(14-7-26)44-23(2)35)42-20-27-8-15-31(16-9-27)45-24(3)36/h4-9,11-16,28H,10,17-21H2,1-3H3,(H,38,39).
What are the key properties of 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid?
6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid has a molecular weight of 654.61 g/mol, XLogP of 5.68, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid is sourced from PubChem (CID 140802825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).