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

C17H24O5S — CID 10359923

IUPAC(1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-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](SCCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H24O5S/c1-17(2)21-14-15(13(12(19)10-18)20-16(14)22-17)23-9-8-11-6-4-3-5-7-11/h3-7,12-16,18-19H,8-10H2,1-2H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyBWMHVCCNDLSCEI-DGXTUMSLSA-N
MW340.44 g/mol
LogP1.56
Rot. Bonds6

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

(1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 10359923) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-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)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID10359923
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name(1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-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](SCCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H24O5S/c1-17(2)21-14-15(13(12(19)10-18)20-16(14)22-17)23-9-8-11-6-4-3-5-7-11/h3-7,12-16,18-19H,8-10H2,1-2H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyBWMHVCCNDLSCEI-DGXTUMSLSA-N
XLogP1.56
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Benzyl 2-thio-alpha-d-fructofuranoside
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benzyl 3,4,6-tri-O-acetyl-2-thio-alpha-d-fructofuranoside
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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-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)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 10359923) is (1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-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)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-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)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-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](SCCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is BWMHVCCNDLSCEI-DGXTUMSLSA-N. The full InChI is InChI=1S/C17H24O5S/c1-17(2)21-14-15(13(12(19)10-18)20-16(14)22-17)23-9-8-11-6-4-3-5-7-11/h3-7,12-16,18-19H,8-10H2,1-2H3/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
(1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 340.44 g/mol, XLogP of 1.56, 6 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)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 10359923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).