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

C20H22N2O5S — CID 25314413

IUPAC1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2[C@H](O)[C@@H](Sc3ccccc3)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C20H22N2O5S/c1-25-13-9-7-12(8-10-13)21-20(24)22-16-15-11-26-19(27-15)18(17(16)23)28-14-5-3-2-4-6-14/h2-10,15-19,23H,11H2,1H3,(H2,21,22,24)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyKKWHKIQRAKHBSR-UJWQCDCRSA-N
MW402.47 g/mol
LogP2.46
Rot. Bonds5

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

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 25314413) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 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-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID25314413
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2[C@H](O)[C@@H](Sc3ccccc3)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C20H22N2O5S/c1-25-13-9-7-12(8-10-13)21-20(24)22-16-15-11-26-19(27-15)18(17(16)23)28-14-5-3-2-4-6-14/h2-10,15-19,23H,11H2,1H3,(H2,21,22,24)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyKKWHKIQRAKHBSR-UJWQCDCRSA-N
XLogP2.46
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea with MolForge

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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-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea (CID 25314413) is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea.
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-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@H]2[C@H](O)[C@@H](Sc3ccccc3)[C@@H]3OC[C@H]2O3)cc1.
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-(4-methoxyphenyl)urea?
The InChIKey is KKWHKIQRAKHBSR-UJWQCDCRSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-25-13-9-7-12(8-10-13)21-20(24)22-16-15-11-26-19(27-15)18(17(16)23)28-14-5-3-2-4-6-14/h2-10,15-19,23H,11H2,1H3,(H2,21,22,24)/t15-,16-,17+,18-,19-/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-(4-methoxyphenyl)urea?
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 402.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(4-methoxyphenyl)urea is sourced from PubChem (CID 25314413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).