(2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one

C8H12O4 — CID 156580707

IUPAC(2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)O[C@H]1[C@H](C)CO
InChIInChI=1S/C8H12O4/c1-5(4-9)8-6(11-2)3-7(10)12-8/h3,5,8-9H,4H2,1-2H3/t5-,8+/m1/s1
InChIKeyWZCPWPCNJXKSRY-XRGYYRRGSA-N
MW172.18 g/mol
LogP0.07
Rot. Bonds3

About (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one

(2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one (PubChem CID 156580707) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one
PubChem CID156580707
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one
SMILESCOC1=CC(=O)O[C@H]1[C@H](C)CO
InChIInChI=1S/C8H12O4/c1-5(4-9)8-6(11-2)3-7(10)12-8/h3,5,8-9H,4H2,1-2H3/t5-,8+/m1/s1
InChIKeyWZCPWPCNJXKSRY-XRGYYRRGSA-N
XLogP0.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one?
The IUPAC name of (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one (CID 156580707) is (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one is COC1=CC(=O)O[C@H]1[C@H](C)CO.
What is the InChIKey of (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one?
The InChIKey is WZCPWPCNJXKSRY-XRGYYRRGSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(4-9)8-6(11-2)3-7(10)12-8/h3,5,8-9H,4H2,1-2H3/t5-,8+/m1/s1.
What are the key properties of (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one?
(2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one has a molecular weight of 172.18 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1-hydroxypropan-2-yl]-3-methoxy-2H-furan-5-one is sourced from PubChem (CID 156580707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).