methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

C20H28O4S — CID 10361432

IUPACmethyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](Sc2ccccc2)C(=O)O[C@@]1(C)CCCC(C)C
InChIInChI=1S/C20H28O4S/c1-14(2)9-8-12-20(3)16(13-17(21)23-4)18(19(22)24-20)25-15-10-6-5-7-11-15/h5-7,10-11,14,16,18H,8-9,12-13H2,1-4H3/t16-,18-,20+/m1/s1
InChIKeyDMBOWHAJBBQSNX-POAQFYNOSA-N
MW364.51 g/mol
LogP4.47
Rot. Bonds8

About methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (PubChem CID 10361432) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
PubChem CID10361432
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Namemethyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H](Sc2ccccc2)C(=O)O[C@@]1(C)CCCC(C)C
InChIInChI=1S/C20H28O4S/c1-14(2)9-8-12-20(3)16(13-17(21)23-4)18(19(22)24-20)25-15-10-6-5-7-11-15/h5-7,10-11,14,16,18H,8-9,12-13H2,1-4H3/t16-,18-,20+/m1/s1
InChIKeyDMBOWHAJBBQSNX-POAQFYNOSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate with MolForge

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (CID 10361432) is methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is COC(=O)C[C@@H]1[C@@H](Sc2ccccc2)C(=O)O[C@@]1(C)CCCC(C)C.
What is the InChIKey of methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
The InChIKey is DMBOWHAJBBQSNX-POAQFYNOSA-N. The full InChI is InChI=1S/C20H28O4S/c1-14(2)9-8-12-20(3)16(13-17(21)23-4)18(19(22)24-20)25-15-10-6-5-7-11-15/h5-7,10-11,14,16,18H,8-9,12-13H2,1-4H3/t16-,18-,20+/m1/s1.
What are the key properties of methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?
methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate has a molecular weight of 364.51 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is sourced from PubChem (CID 10361432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).