methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate

C15H17NO7 — CID 156585419

IUPACmethyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c1
InChIInChI=1S/C15H17NO7/c1-21-15(20)8-2-7(3-9(17)4-8)14(19)16-10-5-22-13-11(18)6-23-12(10)13/h2-4,10-13,17-18H,5-6H2,1H3,(H,16,19)/t10-,11+,12+,13+/m0/s1
InChIKeyZCKFTPGGPVOTQV-UMSGYPCISA-N
MW323.30 g/mol
LogP-0.56
Rot. Bonds3

About methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate

methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate (PubChem CID 156585419) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate
PubChem CID156585419
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Namemethyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c1
InChIInChI=1S/C15H17NO7/c1-21-15(20)8-2-7(3-9(17)4-8)14(19)16-10-5-22-13-11(18)6-23-12(10)13/h2-4,10-13,17-18H,5-6H2,1H3,(H,16,19)/t10-,11+,12+,13+/m0/s1
InChIKeyZCKFTPGGPVOTQV-UMSGYPCISA-N
XLogP-0.56
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate?
The IUPAC name of methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate (CID 156585419) is methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate?
The canonical SMILES for methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate is COC(=O)c1cc(O)cc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c1.
What is the InChIKey of methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate?
The InChIKey is ZCKFTPGGPVOTQV-UMSGYPCISA-N. The full InChI is InChI=1S/C15H17NO7/c1-21-15(20)8-2-7(3-9(17)4-8)14(19)16-10-5-22-13-11(18)6-23-12(10)13/h2-4,10-13,17-18H,5-6H2,1H3,(H,16,19)/t10-,11+,12+,13+/m0/s1.
What are the key properties of methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate?
methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate has a molecular weight of 323.30 g/mol, XLogP of -0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate is sourced from PubChem (CID 156585419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).