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

C21H31N3O5 — CID 77105108

IUPAC1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
SMILESCC(C)(O)c1cncc(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H31N3O5/c1-21(2,26)13-8-15(10-22-9-13)29-17-12-28-18-16(11-27-19(17)18)24-20(25)23-14-6-4-3-5-7-14/h8-10,14,16-19,26H,3-7,11-12H2,1-2H3,(H2,23,24,25)/t16-,17-,18+,19+/m0/s1
InChIKeySKIWNKRAOIUHPX-INDMIFKZSA-N
MW405.50 g/mol
LogP1.85
Rot. Bonds5

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

1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (PubChem CID 77105108) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]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-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
PubChem CID77105108
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
SMILESCC(C)(O)c1cncc(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H31N3O5/c1-21(2,26)13-8-15(10-22-9-13)29-17-12-28-18-16(11-27-19(17)18)24-20(25)23-14-6-4-3-5-7-14/h8-10,14,16-19,26H,3-7,11-12H2,1-2H3,(H2,23,24,25)/t16-,17-,18+,19+/m0/s1
InChIKeySKIWNKRAOIUHPX-INDMIFKZSA-N
XLogP1.85
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]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-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]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-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (CID 77105108) is 1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]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-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]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-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea is CC(C)(O)c1cncc(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC2CCCCC2)c1.
What is the InChIKey of 1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The InChIKey is SKIWNKRAOIUHPX-INDMIFKZSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,26)13-8-15(10-22-9-13)29-17-12-28-18-16(11-27-19(17)18)24-20(25)23-14-6-4-3-5-7-14/h8-10,14,16-19,26H,3-7,11-12H2,1-2H3,(H2,23,24,25)/t16-,17-,18+,19+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea has a molecular weight of 405.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea is sourced from PubChem (CID 77105108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).