(2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid

C8H10O6 — CID 70339917

IUPAC(2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid
SMILESCOC(=O)[C@H]1OCC(=O)CC1C(=O)O
InChIInChI=1S/C8H10O6/c1-13-8(12)6-5(7(10)11)2-4(9)3-14-6/h5-6H,2-3H2,1H3,(H,10,11)/t5?,6-/m0/s1
InChIKeySJRAAOOVTZSTBW-GDVGLLTNSA-N
MW202.16 g/mol
LogP-0.78
Rot. Bonds2

About (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid

(2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid (PubChem CID 70339917) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid
PubChem CID70339917
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid
SMILESCOC(=O)[C@H]1OCC(=O)CC1C(=O)O
InChIInChI=1S/C8H10O6/c1-13-8(12)6-5(7(10)11)2-4(9)3-14-6/h5-6H,2-3H2,1H3,(H,10,11)/t5?,6-/m0/s1
InChIKeySJRAAOOVTZSTBW-GDVGLLTNSA-N
XLogP-0.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid?
The IUPAC name of (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid (CID 70339917) is (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid.
What is the SMILES notation for (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid?
The canonical SMILES for (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid is COC(=O)[C@H]1OCC(=O)CC1C(=O)O.
What is the InChIKey of (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid?
The InChIKey is SJRAAOOVTZSTBW-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H10O6/c1-13-8(12)6-5(7(10)11)2-4(9)3-14-6/h5-6H,2-3H2,1H3,(H,10,11)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid?
(2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid has a molecular weight of 202.16 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxycarbonyl-5-oxooxane-3-carboxylic acid is sourced from PubChem (CID 70339917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).