methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate

C38H43NO9 — CID 91107206

IUPACmethyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate
SMILESCOC(=O)c1coc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C2(C)OCc2ccccc2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H43NO9/c1-37(2,3)48-36(41)39-31-29(35(40)42-5)24-44-32(31)34-38(4,46-23-28-19-13-8-14-20-28)33(45-22-27-17-11-7-12-18-27)30(47-34)25-43-21-26-15-9-6-10-16-26/h6-20,24,30,33-34H,21-23,25H2,1-5H3,(H,39,41)
InChIKeyZDVQBZJUQGBWAM-UHFFFAOYSA-N
MW657.76 g/mol
LogP7.63
Rot. Bonds13

About methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate

methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate (PubChem CID 91107206) has the molecular formula C38H43NO9 and a molecular weight of 657.76 g/mol. Its IUPAC name is methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate
PubChem CID91107206
Molecular FormulaC38H43NO9
Molecular Weight657.76 g/mol
Exact Mass657.29
IUPAC Namemethyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate
SMILESCOC(=O)c1coc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C2(C)OCc2ccccc2)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H43NO9/c1-37(2,3)48-36(41)39-31-29(35(40)42-5)24-44-32(31)34-38(4,46-23-28-19-13-8-14-20-28)33(45-22-27-17-11-7-12-18-27)30(47-34)25-43-21-26-15-9-6-10-16-26/h6-20,24,30,33-34H,21-23,25H2,1-5H3,(H,39,41)
InChIKeyZDVQBZJUQGBWAM-UHFFFAOYSA-N
XLogP7.63
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
2,4-dimethoxy-7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 157314412
tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
CID 10929773
tert-butyl N-[(1R)-3-methyl-1-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]butyl]carbamate
CID 138969655
2,4-dichloro-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 155231821
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate
CID 135049682
tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
CID 101168393
[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 134883078
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate?
The IUPAC name of methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate (CID 91107206) is methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate?
The canonical SMILES for methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate is COC(=O)c1coc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C2(C)OCc2ccccc2)c1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate?
The InChIKey is ZDVQBZJUQGBWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO9/c1-37(2,3)48-36(41)39-31-29(35(40)42-5)24-44-32(31)34-38(4,46-23-28-19-13-8-14-20-28)33(45-22-27-17-11-7-12-18-27)30(47-34)25-43-21-26-15-9-6-10-16-26/h6-20,24,30,33-34H,21-23,25H2,1-5H3,(H,39,41).
What are the key properties of methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate?
methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate has a molecular weight of 657.76 g/mol, XLogP of 7.63, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate is sourced from PubChem (CID 91107206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).