1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea

C19H20N2O4S — CID 25314420

IUPAC1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C19H20N2O4S/c22-16-15(21-19(23)20-12-7-3-1-4-8-12)14-11-24-18(25-14)17(16)26-13-9-5-2-6-10-13/h1-10,14-18,22H,11H2,(H2,20,21,23)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyMUHKHHQRPUCQJJ-UYTYNIKBSA-N
MW372.45 g/mol
LogP2.45
Rot. Bonds4

About 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (PubChem CID 25314420) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
PubChem CID25314420
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C19H20N2O4S/c22-16-15(21-19(23)20-12-7-3-1-4-8-12)14-11-24-18(25-14)17(16)26-13-9-5-2-6-10-13/h1-10,14-18,22H,11H2,(H2,20,21,23)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyMUHKHHQRPUCQJJ-UYTYNIKBSA-N
XLogP2.45
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (CID 25314420) is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The InChIKey is MUHKHHQRPUCQJJ-UYTYNIKBSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-16-15(21-19(23)20-12-7-3-1-4-8-12)14-11-24-18(25-14)17(16)26-13-9-5-2-6-10-13/h1-10,14-18,22H,11H2,(H2,20,21,23)/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea has a molecular weight of 372.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea is sourced from PubChem (CID 25314420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).