1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea

C20H28N2O4 — CID 90285329

IUPAC1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C20H28N2O4/c23-17-13-26-18-16(12-25-19(17)18)22(11-14-7-3-1-4-8-14)20(24)21-15-9-5-2-6-10-15/h1,3-4,7-8,15-19,23H,2,5-6,9-13H2,(H,21,24)/t16-,17+,18+,19+/m0/s1
InChIKeyYHCJLNTXAKKGPE-WJFTUGDTSA-N
MW360.45 g/mol
LogP2.06
Rot. Bonds4

About 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea

1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea (PubChem CID 90285329) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea
PubChem CID90285329
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C20H28N2O4/c23-17-13-26-18-16(12-25-19(17)18)22(11-14-7-3-1-4-8-14)20(24)21-15-9-5-2-6-10-15/h1,3-4,7-8,15-19,23H,2,5-6,9-13H2,(H,21,24)/t16-,17+,18+,19+/m0/s1
InChIKeyYHCJLNTXAKKGPE-WJFTUGDTSA-N
XLogP2.06
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea?
The IUPAC name of 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea (CID 90285329) is 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea.
What is the SMILES notation for 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea?
The canonical SMILES for 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea is O=C(NC1CCCCC1)N(Cc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea?
The InChIKey is YHCJLNTXAKKGPE-WJFTUGDTSA-N. The full InChI is InChI=1S/C20H28N2O4/c23-17-13-26-18-16(12-25-19(17)18)22(11-14-7-3-1-4-8-14)20(24)21-15-9-5-2-6-10-15/h1,3-4,7-8,15-19,23H,2,5-6,9-13H2,(H,21,24)/t16-,17+,18+,19+/m0/s1.
What are the key properties of 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea?
1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea has a molecular weight of 360.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-benzyl-3-cyclohexylurea is sourced from PubChem (CID 90285329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).