(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one

C20H24O4S — CID 132534599

IUPAC(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
SMILESC=CC(=O)C[C@H]1CC[C@H](C[C@@]2(Sc3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C20H24O4S/c1-3-15(21)11-16-9-10-17(24-16)13-20(12-14(2)23-19(20)22)25-18-7-5-4-6-8-18/h3-8,14,16-17H,1,9-13H2,2H3/t14-,16+,17+,20-/m0/s1
InChIKeyYGWGJXRKWZKWJF-MCNSXXNHSA-N
MW360.48 g/mol
LogP3.94
Rot. Bonds7

About (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one

(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one (PubChem CID 132534599) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
PubChem CID132534599
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
SMILESC=CC(=O)C[C@H]1CC[C@H](C[C@@]2(Sc3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C20H24O4S/c1-3-15(21)11-16-9-10-17(24-16)13-20(12-14(2)23-19(20)22)25-18-7-5-4-6-8-18/h3-8,14,16-17H,1,9-13H2,2H3/t14-,16+,17+,20-/m0/s1
InChIKeyYGWGJXRKWZKWJF-MCNSXXNHSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(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
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 15705127
(3S,5S)-3-[[(2R,5R)-5-[(E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-2-oxooct-3-enyl]oxolan-2-yl]methyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 138977971
methyl 2-[(2R,3R,4S)-2-hexyl-3-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10384184
(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
CID 10550816
2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
CID 10570802
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
methyl 2-[(1S,2R,5R)-3-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-2-yl]acetate
CID 10990423
methyl 2-[(2R,3R,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 14928531
methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyl-2-propyloxolan-3-yl]acetate
CID 15194813

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one (CID 132534599) is (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one is C=CC(=O)C[C@H]1CC[C@H](C[C@@]2(Sc3ccccc3)C[C@H](C)OC2=O)O1.
What is the InChIKey of (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one?
The InChIKey is YGWGJXRKWZKWJF-MCNSXXNHSA-N. The full InChI is InChI=1S/C20H24O4S/c1-3-15(21)11-16-9-10-17(24-16)13-20(12-14(2)23-19(20)22)25-18-7-5-4-6-8-18/h3-8,14,16-17H,1,9-13H2,2H3/t14-,16+,17+,20-/m0/s1.
What are the key properties of (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one?
(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one has a molecular weight of 360.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 132534599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).