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

C16H20N2O4S — CID 25314446

IUPAC1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C16H20N2O4S/c1-2-8-17-16(20)18-12-11-9-21-15(22-11)14(13(12)19)23-10-6-4-3-5-7-10/h2-7,11-15,19H,1,8-9H2,(H2,17,18,20)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyCWGWHSXCPHZSAP-UXXRCYHCSA-N
MW336.41 g/mol
LogP1.12
Rot. Bonds5

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

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-prop-2-enylurea (PubChem CID 25314446) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 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-prop-2-enylurea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-prop-2-enylurea
PubChem CID25314446
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@H]1[C@H](O)[C@@H](Sc2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C16H20N2O4S/c1-2-8-17-16(20)18-12-11-9-21-15(22-11)14(13(12)19)23-10-6-4-3-5-7-10/h2-7,11-15,19H,1,8-9H2,(H2,17,18,20)/t11-,12-,13+,14-,15-/m1/s1
InChIKeyCWGWHSXCPHZSAP-UXXRCYHCSA-N
XLogP1.12
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314408
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 25314420
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314430
(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-(3-Hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3-phenylurea
CID 74419440
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

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-prop-2-enylurea?
The IUPAC name of 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) is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-prop-2-enylurea.
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-prop-2-enylurea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-prop-2-enylurea is C=CCNC(=O)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-prop-2-enylurea?
The InChIKey is CWGWHSXCPHZSAP-UXXRCYHCSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-2-8-17-16(20)18-12-11-9-21-15(22-11)14(13(12)19)23-10-6-4-3-5-7-10/h2-7,11-15,19H,1,8-9H2,(H2,17,18,20)/t11-,12-,13+,14-,15-/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-prop-2-enylurea?
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-prop-2-enylurea has a molecular weight of 336.41 g/mol, XLogP of 1.12, 5 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-prop-2-enylurea is sourced from PubChem (CID 25314446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).