[(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate

C13H24O5S — CID 10402092

IUPAC[(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate
SMILESCC(C)C[C@@H](OS(C)(=O)=O)[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C13H24O5S/c1-8(2)6-12(18-19(5,15)16)11-7-10(9(3)4)13(14)17-11/h8-12H,6-7H2,1-5H3/t10-,11-,12+/m0/s1
InChIKeyLPYBFBPGWCPWOX-SDDRHHMPSA-N
MW292.40 g/mol
LogP1.97
Rot. Bonds6

About [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate

[(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate (PubChem CID 10402092) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate
PubChem CID10402092
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Name[(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate
SMILESCC(C)C[C@@H](OS(C)(=O)=O)[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C13H24O5S/c1-8(2)6-12(18-19(5,15)16)11-7-10(9(3)4)13(14)17-11/h8-12H,6-7H2,1-5H3/t10-,11-,12+/m0/s1
InChIKeyLPYBFBPGWCPWOX-SDDRHHMPSA-N
XLogP1.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
CID 10399353
[(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate
CID 53233631
(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 66645583
5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-yloxolan-2-one
CID 75984396
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
5-methyl-3-propan-2-yloxolan-2-one
CID 29717
2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
CID 59546447
(2S,4S)-4-amino-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanoyl chloride;hydrochloride
CID 89183833
(3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one
CID 18637728
(3S,5S)-5-[(1R)-2-cyclohexyl-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 14411946
(2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile
CID 66617471

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate?
The IUPAC name of [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate (CID 10402092) is [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate.
What is the SMILES notation for [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate?
The canonical SMILES for [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate is CC(C)C[C@@H](OS(C)(=O)=O)[C@@H]1C[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate?
The InChIKey is LPYBFBPGWCPWOX-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H24O5S/c1-8(2)6-12(18-19(5,15)16)11-7-10(9(3)4)13(14)17-11/h8-12H,6-7H2,1-5H3/t10-,11-,12+/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate?
[(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate has a molecular weight of 292.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate is sourced from PubChem (CID 10402092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).