1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea

C23H27BrN2O4 — CID 126613100

IUPAC1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C23H27BrN2O4/c24-16-8-6-15-11-18(9-7-14(15)10-16)30-20-13-29-21-19(12-28-22(20)21)26-23(27)25-17-4-2-1-3-5-17/h6-11,17,19-22H,1-5,12-13H2,(H2,25,26,27)/t19-,20-,21+,22+/m0/s1
InChIKeyUYZZDTWHZBGZQT-FNAHDJPLSA-N
MW475.38 g/mol
LogP4.15
Rot. Bonds4

About 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea

1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (PubChem CID 126613100) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
PubChem CID126613100
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C23H27BrN2O4/c24-16-8-6-15-11-18(9-7-14(15)10-16)30-20-13-29-21-19(12-28-22(20)21)26-23(27)25-17-4-2-1-3-5-17/h6-11,17,19-22H,1-5,12-13H2,(H2,25,26,27)/t19-,20-,21+,22+/m0/s1
InChIKeyUYZZDTWHZBGZQT-FNAHDJPLSA-N
XLogP4.15
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (CID 126613100) is 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea is O=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc2cc(Br)ccc2c1.
What is the InChIKey of 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The InChIKey is UYZZDTWHZBGZQT-FNAHDJPLSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c24-16-8-6-15-11-18(9-7-14(15)10-16)30-20-13-29-21-19(12-28-22(20)21)26-23(27)25-17-4-2-1-3-5-17/h6-11,17,19-22H,1-5,12-13H2,(H2,25,26,27)/t19-,20-,21+,22+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea has a molecular weight of 475.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea is sourced from PubChem (CID 126613100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).