1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone

C24H32O9 — CID 154612738

IUPAC1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone
SMILESCOC(OC)(C(=O)c1ccc(OCC(CO)CO)cc1)c1ccc(OCC(CO)CO)cc1
InChIInChI=1S/C24H32O9/c1-30-24(31-2,20-5-9-22(10-6-20)33-16-18(13-27)14-28)23(29)19-3-7-21(8-4-19)32-15-17(11-25)12-26/h3-10,17-18,25-28H,11-16H2,1-2H3
InChIKeyVPTCMXZISURHNR-UHFFFAOYSA-N
MW464.51 g/mol
LogP0.97
Rot. Bonds15

About 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone

1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone (PubChem CID 154612738) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone
PubChem CID154612738
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Name1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone
SMILESCOC(OC)(C(=O)c1ccc(OCC(CO)CO)cc1)c1ccc(OCC(CO)CO)cc1
InChIInChI=1S/C24H32O9/c1-30-24(31-2,20-5-9-22(10-6-20)33-16-18(13-27)14-28)23(29)19-3-7-21(8-4-19)32-15-17(11-25)12-26/h3-10,17-18,25-28H,11-16H2,1-2H3
InChIKeyVPTCMXZISURHNR-UHFFFAOYSA-N
XLogP0.97
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxy-1,2-bis[4-[2-(oxiran-2-yl)ethoxy]phenyl]ethanone
CID 145297690
2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
CID 59816693
[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium
CID 153448773
1-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]-2,2-dimethoxy-2-[4-[2-methyl-3-(oxiran-2-ylmethoxy)propoxy]phenyl]ethanone
CID 129074880
1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone
CID 59816654
2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 54425138
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
[2-[4-[2,2-dimethoxy-2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]acetyl]phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 118198272
methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate
CID 59552371
2-[[4-(hydroxymethyl)phenoxy]methyl]propane-1,3-diol
CID 175332290
2-(aminomethoxy)-2-methoxy-1-(4-methoxyphenyl)-2-phenylethanone
CID 139805914
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone?
The IUPAC name of 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone (CID 154612738) is 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone.
What is the SMILES notation for 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone?
The canonical SMILES for 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone is COC(OC)(C(=O)c1ccc(OCC(CO)CO)cc1)c1ccc(OCC(CO)CO)cc1.
What is the InChIKey of 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone?
The InChIKey is VPTCMXZISURHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O9/c1-30-24(31-2,20-5-9-22(10-6-20)33-16-18(13-27)14-28)23(29)19-3-7-21(8-4-19)32-15-17(11-25)12-26/h3-10,17-18,25-28H,11-16H2,1-2H3.
What are the key properties of 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone?
1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone has a molecular weight of 464.51 g/mol, XLogP of 0.97, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone is sourced from PubChem (CID 154612738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).