methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate

C19H28O5S — CID 101198780

IUPACmethyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1(C(O)CCSc2ccccc2)OC(C)(C)OC1C(C)C
InChIInChI=1S/C19H28O5S/c1-13(2)16-19(17(21)22-5,24-18(3,4)23-16)15(20)11-12-25-14-9-7-6-8-10-14/h6-10,13,15-16,20H,11-12H2,1-5H3
InChIKeyJCWARBYEYBSMAY-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.25
Rot. Bonds7

About methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate

methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate (PubChem CID 101198780) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate
PubChem CID101198780
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Namemethyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1(C(O)CCSc2ccccc2)OC(C)(C)OC1C(C)C
InChIInChI=1S/C19H28O5S/c1-13(2)16-19(17(21)22-5,24-18(3,4)23-16)15(20)11-12-25-14-9-7-6-8-10-14/h6-10,13,15-16,20H,11-12H2,1-5H3
InChIKeyJCWARBYEYBSMAY-UHFFFAOYSA-N
XLogP3.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
(3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
CID 11572857
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 134832786
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 134918360
ethyl (2S,3S)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 134918504
dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
ethyl (2S)-2-ethenyl-5-hydroxy-2-methyl-5-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 135010073
(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
CID 139091578
(4R,5R,9R)-9-ethenyl-2,2,9-trimethyl-4-(2-phenylsulfanylethyl)-1,3,7-trioxaspiro[4.4]nonan-6-one
CID 164673228

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate (CID 101198780) is methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate is COC(=O)C1(C(O)CCSc2ccccc2)OC(C)(C)OC1C(C)C.
What is the InChIKey of methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate?
The InChIKey is JCWARBYEYBSMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5S/c1-13(2)16-19(17(21)22-5,24-18(3,4)23-16)15(20)11-12-25-14-9-7-6-8-10-14/h6-10,13,15-16,20H,11-12H2,1-5H3.
What are the key properties of methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate?
methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 101198780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).