(1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C16H22O5S — CID 10087764

IUPAC(1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](SCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H22O5S/c1-16(2)20-13-14(22-9-10-6-4-3-5-7-10)12(11(18)8-17)19-15(13)21-16/h3-7,11-15,17-18H,8-9H2,1-2H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyUBEULDFBLAGLEJ-ARILJUKYSA-N
MW326.41 g/mol
LogP1.52
Rot. Bonds5

About (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

(1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 10087764) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID10087764
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name(1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](SCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H22O5S/c1-16(2)20-13-14(22-9-10-6-4-3-5-7-10)12(11(18)8-17)19-15(13)21-16/h3-7,11-15,17-18H,8-9H2,1-2H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyUBEULDFBLAGLEJ-ARILJUKYSA-N
XLogP1.52
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 10087764) is (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](SCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is UBEULDFBLAGLEJ-ARILJUKYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-16(2)20-13-14(22-9-10-6-4-3-5-7-10)12(11(18)8-17)19-15(13)21-16/h3-7,11-15,17-18H,8-9H2,1-2H3/t11-,12-,13-,14+,15-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
(1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 326.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 10087764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).