1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea

C18H23FN2O5 — CID 90286052

IUPAC1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea
SMILESO=C(NC1CCOCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O5/c19-11-1-3-13(4-2-11)26-15-10-25-16-14(9-24-17(15)16)21-18(22)20-12-5-7-23-8-6-12/h1-4,12,14-17H,5-10H2,(H2,20,21,22)/t14-,15-,16+,17+/m0/s1
InChIKeyOJTYVOQUQWNGEX-MWDXBVQZSA-N
MW366.39 g/mol
LogP1.22
Rot. Bonds4

About 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea

1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea (PubChem CID 90286052) has the molecular formula C18H23FN2O5 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea
PubChem CID90286052
Molecular FormulaC18H23FN2O5
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea
SMILESO=C(NC1CCOCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O5/c19-11-1-3-13(4-2-11)26-15-10-25-16-14(9-24-17(15)16)21-18(22)20-12-5-7-23-8-6-12/h1-4,12,14-17H,5-10H2,(H2,20,21,22)/t14-,15-,16+,17+/m0/s1
InChIKeyOJTYVOQUQWNGEX-MWDXBVQZSA-N
XLogP1.22
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea (CID 90286052) is 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea is O=C(NC1CCOCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(F)cc1.
What is the InChIKey of 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea?
The InChIKey is OJTYVOQUQWNGEX-MWDXBVQZSA-N. The full InChI is InChI=1S/C18H23FN2O5/c19-11-1-3-13(4-2-11)26-15-10-25-16-14(9-24-17(15)16)21-18(22)20-12-5-7-23-8-6-12/h1-4,12,14-17H,5-10H2,(H2,20,21,22)/t14-,15-,16+,17+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea?
1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea has a molecular weight of 366.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 90286052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).