5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one

C16H20O4S — CID 70800592

IUPAC5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESCC1(C)OC[C@H](C2CC(CSc3ccccc3)C(=O)O2)O1
InChIInChI=1S/C16H20O4S/c1-16(2)18-9-14(20-16)13-8-11(15(17)19-13)10-21-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11?,13?,14-/m1/s1
InChIKeyUDCUCFDIOQRLPV-UXUKBGGZSA-N
MW308.40 g/mol
LogP2.86
Rot. Bonds4

About 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one

5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one (PubChem CID 70800592) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
PubChem CID70800592
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESCC1(C)OC[C@H](C2CC(CSc3ccccc3)C(=O)O2)O1
InChIInChI=1S/C16H20O4S/c1-16(2)18-9-14(20-16)13-8-11(15(17)19-13)10-21-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11?,13?,14-/m1/s1
InChIKeyUDCUCFDIOQRLPV-UXUKBGGZSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
CID 102072633
S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate
CID 101492879
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916300
methyl (1S,4S,6R)-1,4-dimethyl-3-oxo-6-(phenylsulfanylmethyl)-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 168330947
[(2S,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 145923938
alpha-D-Glucofuranosidurono-6,3-lactone, phenyl-2,5-di-O-acetyl-1-thio-
CID 540713
(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propan-2-yloxolan-2-one
CID 101993408
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
[(2R,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 21970482
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
CID 59916237
(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 59943995

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one?
The IUPAC name of 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one (CID 70800592) is 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one is CC1(C)OC[C@H](C2CC(CSc3ccccc3)C(=O)O2)O1.
What is the InChIKey of 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one?
The InChIKey is UDCUCFDIOQRLPV-UXUKBGGZSA-N. The full InChI is InChI=1S/C16H20O4S/c1-16(2)18-9-14(20-16)13-8-11(15(17)19-13)10-21-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11?,13?,14-/m1/s1.
What are the key properties of 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one?
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one has a molecular weight of 308.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 70800592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).