(2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one

C10H12O4 — CID 101413878

IUPAC(2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one
SMILESCC1=C[C@@H]([C@@H]2COC(=O)[C@H]2C)OC1=O
InChIInChI=1S/C10H12O4/c1-5-3-8(14-9(5)11)7-4-13-10(12)6(7)2/h3,6-8H,4H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyBABJXHCBFYMVBG-RNJXMRFFSA-N
MW196.20 g/mol
LogP0.67
Rot. Bonds1

About (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one

(2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one (PubChem CID 101413878) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one
PubChem CID101413878
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one
SMILESCC1=C[C@@H]([C@@H]2COC(=O)[C@H]2C)OC1=O
InChIInChI=1S/C10H12O4/c1-5-3-8(14-9(5)11)7-4-13-10(12)6(7)2/h3,6-8H,4H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyBABJXHCBFYMVBG-RNJXMRFFSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one?
The IUPAC name of (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one (CID 101413878) is (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one.
What is the SMILES notation for (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one?
The canonical SMILES for (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one is CC1=C[C@@H]([C@@H]2COC(=O)[C@H]2C)OC1=O.
What is the InChIKey of (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one?
The InChIKey is BABJXHCBFYMVBG-RNJXMRFFSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-3-8(14-9(5)11)7-4-13-10(12)6(7)2/h3,6-8H,4H2,1-2H3/t6-,7+,8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one?
(2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one has a molecular weight of 196.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one is sourced from PubChem (CID 101413878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).