methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate

C28H26N2O8 — CID 11885935

IUPACmethyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H26N2O8/c1-34-27(32)18-7-5-6-17(14-18)26(31)30-22-15-35-25-23(16-36-24(22)25)38-28(33)29-19-10-12-21(13-11-19)37-20-8-3-2-4-9-20/h2-14,22-25H,15-16H2,1H3,(H,29,33)(H,30,31)/t22-,23+,24+,25+/m0/s1
InChIKeyAEQPDLYVFYNCBU-ZYQDXHPFSA-N
MW518.52 g/mol
LogP3.78
Rot. Bonds7

About methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate

methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate (PubChem CID 11885935) has the molecular formula C28H26N2O8 and a molecular weight of 518.52 g/mol. Its IUPAC name is methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
PubChem CID11885935
Molecular FormulaC28H26N2O8
Molecular Weight518.52 g/mol
Exact Mass518.17
IUPAC Namemethyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H26N2O8/c1-34-27(32)18-7-5-6-17(14-18)26(31)30-22-15-35-25-23(16-36-24(22)25)38-28(33)29-19-10-12-21(13-11-19)37-20-8-3-2-4-9-20/h2-14,22-25H,15-16H2,1H3,(H,29,33)(H,30,31)/t22-,23+,24+,25+/m0/s1
InChIKeyAEQPDLYVFYNCBU-ZYQDXHPFSA-N
XLogP3.78
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate (CID 11885935) is methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The InChIKey is AEQPDLYVFYNCBU-ZYQDXHPFSA-N. The full InChI is InChI=1S/C28H26N2O8/c1-34-27(32)18-7-5-6-17(14-18)26(31)30-22-15-35-25-23(16-36-24(22)25)38-28(33)29-19-10-12-21(13-11-19)37-20-8-3-2-4-9-20/h2-14,22-25H,15-16H2,1H3,(H,29,33)(H,30,31)/t22-,23+,24+,25+/m0/s1.
What are the key properties of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate has a molecular weight of 518.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 11885935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).