[(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate

C22H24N2O7 — CID 11884057

IUPAC[(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C22H24N2O7/c1-27-15-9-7-14(8-10-15)23-22(26)31-18-12-30-20-17(11-29-21(18)20)24-19(25)13-28-16-5-3-2-4-6-16/h2-10,17-18,20-21H,11-13H2,1H3,(H,23,26)(H,24,25)/t17-,18+,20+,21+/m0/s1
InChIKeyZTOZECSQSWMMOA-UYWIDEMCSA-N
MW428.44 g/mol
LogP1.97
Rot. Bonds7

About [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate

[(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 11884057) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
PubChem CID11884057
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name[(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C22H24N2O7/c1-27-15-9-7-14(8-10-15)23-22(26)31-18-12-30-20-17(11-29-21(18)20)24-19(25)13-28-16-5-3-2-4-6-16/h2-10,17-18,20-21H,11-13H2,1H3,(H,23,26)(H,24,25)/t17-,18+,20+,21+/m0/s1
InChIKeyZTOZECSQSWMMOA-UYWIDEMCSA-N
XLogP1.97
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate (CID 11884057) is [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)COc2ccccc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is ZTOZECSQSWMMOA-UYWIDEMCSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-27-15-9-7-14(8-10-15)23-22(26)31-18-12-30-20-17(11-29-21(18)20)24-19(25)13-28-16-5-3-2-4-6-16/h2-10,17-18,20-21H,11-13H2,1H3,(H,23,26)(H,24,25)/t17-,18+,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 428.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 11884057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).