4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid

C32H34O10 — CID 59114129

IUPAC4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(OC2COC(COC(=O)CCC(=O)O)C2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H34O10/c1-21(33)41-31-27(19-40-30(36)18-17-29(34)35)39-20-28(31)42-32(22-7-5-4-6-8-22,23-9-13-25(37-2)14-10-23)24-11-15-26(38-3)16-12-24/h4-16,27-28,31H,17-20H2,1-3H3,(H,34,35)
InChIKeyPRWSQZWLUBCEPT-UHFFFAOYSA-N
MW578.61 g/mol
LogP4.12
Rot. Bonds13

About 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid

4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 59114129) has the molecular formula C32H34O10 and a molecular weight of 578.61 g/mol. Its IUPAC name is 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID59114129
Molecular FormulaC32H34O10
Molecular Weight578.61 g/mol
Exact Mass578.22
IUPAC Name4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCOc1ccc(C(OC2COC(COC(=O)CCC(=O)O)C2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H34O10/c1-21(33)41-31-27(19-40-30(36)18-17-29(34)35)39-20-28(31)42-32(22-7-5-4-6-8-22,23-9-13-25(37-2)14-10-23)24-11-15-26(38-3)16-12-24/h4-16,27-28,31H,17-20H2,1-3H3,(H,34,35)
InChIKeyPRWSQZWLUBCEPT-UHFFFAOYSA-N
XLogP4.12
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S)-2-acetyloxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 23244298
(3R,3aR,6R,6aR)-6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176862335
4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 18974823
6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid
CID 168830110
[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102185045
(2R,3R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 173330090
[(3R)-3,4-diacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134558439
4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[10-[[(2R,3R,4R,5S)-3,4,5-tris[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]oxan-2-yl]methoxycarbonyloxy]decanoyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 172518065
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxirane
CID 71608137
[(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate
CID 163296258
(1R,2R,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3,6-dioxabicyclo[3.1.0]hexane
CID 22849380

Frequently Asked Questions

What is the IUPAC name of 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid (CID 59114129) is 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid is COc1ccc(C(OC2COC(COC(=O)CCC(=O)O)C2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is PRWSQZWLUBCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O10/c1-21(33)41-31-27(19-40-30(36)18-17-29(34)35)39-20-28(31)42-32(22-7-5-4-6-8-22,23-9-13-25(37-2)14-10-23)24-11-15-26(38-3)16-12-24/h4-16,27-28,31H,17-20H2,1-3H3,(H,34,35).
What are the key properties of 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 578.61 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-acetyloxy-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 59114129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).