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

C15H20N2O4S — CID 25314408

IUPAC1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCCNC(=O)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C15H20N2O4S/c1-2-16-15(19)17-11-10-8-20-14(21-10)13(12(11)18)22-9-6-4-3-5-7-9/h3-7,10-14,18H,2,8H2,1H3,(H2,16,17,19)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyRJMNRPXWNFKIRA-RKQHYHRCSA-N
MW324.40 g/mol
LogP0.95
Rot. Bonds4

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

1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 25314408) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID25314408
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCCNC(=O)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C15H20N2O4S/c1-2-16-15(19)17-11-10-8-20-14(21-10)13(12(11)18)22-9-6-4-3-5-7-9/h3-7,10-14,18H,2,8H2,1H3,(H2,16,17,19)/t10-,11-,12+,13-,14-/m1/s1
InChIKeyRJMNRPXWNFKIRA-RKQHYHRCSA-N
XLogP0.95
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314430
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-prop-2-enylurea
CID 25314446
(1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314403
(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960352
(1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 171662163
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(phenylsulfanylmethyl)oxan-2-yl]oxypentan-2-yl]butanamide
CID 130279799
2-Amino-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419437
1-Ethyl-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
CID 74419438
1-Cyclohexyl-3-(3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
CID 74419442
1-(3-Hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-prop-2-enylurea
CID 74419445
2-(Cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577197
GlcNAc(b1-6)GlcNAc(b)-SPh
CID 101956689

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The IUPAC name of 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 25314408) is 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is CCNC(=O)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The InChIKey is RJMNRPXWNFKIRA-RKQHYHRCSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-2-16-15(19)17-11-10-8-20-14(21-10)13(12(11)18)22-9-6-4-3-5-7-9/h3-7,10-14,18H,2,8H2,1H3,(H2,16,17,19)/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea has a molecular weight of 324.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is sourced from PubChem (CID 25314408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).