1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one

C19H31NO6S — CID 58042607

IUPAC1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one
SMILESCOCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCOCC2)no1
InChIInChI=1S/C19H31NO6S/c1-18(2,13-24-5)17-11-15(20-26-17)10-16(21)19(3,4)27(22,23)12-14-6-8-25-9-7-14/h11,14H,6-10,12-13H2,1-5H3
InChIKeyPGUWXUIAMJYEHV-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.33
Rot. Bonds9

About 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one

1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one (PubChem CID 58042607) has the molecular formula C19H31NO6S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one.

Molecular Properties

Compound Name1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one
PubChem CID58042607
Molecular FormulaC19H31NO6S
Molecular Weight401.53 g/mol
Exact Mass401.19
IUPAC Name1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one
SMILESCOCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCOCC2)no1
InChIInChI=1S/C19H31NO6S/c1-18(2,13-24-5)17-11-15(20-26-17)10-16(21)19(3,4)27(22,23)12-14-6-8-25-9-7-14/h11,14H,6-10,12-13H2,1-5H3
InChIKeyPGUWXUIAMJYEHV-UHFFFAOYSA-N
XLogP2.33
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
The IUPAC name of 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one (CID 58042607) is 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one.
What is the SMILES notation for 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
The canonical SMILES for 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one is COCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCOCC2)no1.
What is the InChIKey of 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
The InChIKey is PGUWXUIAMJYEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO6S/c1-18(2,13-24-5)17-11-15(20-26-17)10-16(21)19(3,4)27(22,23)12-14-6-8-25-9-7-14/h11,14H,6-10,12-13H2,1-5H3.
What are the key properties of 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one has a molecular weight of 401.53 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one is sourced from PubChem (CID 58042607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).