(1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid

C9H12O6 — CID 10998427

IUPAC(1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](OC(C)=O)[C@H]1C(=O)O
InChIInChI=1S/C9H12O6/c1-4(10)15-6-3-5(9(13)14-2)7(6)8(11)12/h5-7H,3H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1
InChIKeySESIHOAELAABGJ-XVMARJQXSA-N
MW216.19 g/mol
LogP-0.19
Rot. Bonds3

About (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid

(1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 10998427) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid
PubChem CID10998427
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name(1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](OC(C)=O)[C@H]1C(=O)O
InChIInChI=1S/C9H12O6/c1-4(10)15-6-3-5(9(13)14-2)7(6)8(11)12/h5-7H,3H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1
InChIKeySESIHOAELAABGJ-XVMARJQXSA-N
XLogP-0.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 23208873
3-(2-methylprop-2-enoyloxy)cyclobutane-1,2-dicarboxylic acid
CID 67023090
cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate
CID 158133592
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
methyl (1S,2R,3S,5R)-3-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10354317
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid?
The IUPAC name of (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid (CID 10998427) is (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid is COC(=O)[C@H]1C[C@@H](OC(C)=O)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid?
The InChIKey is SESIHOAELAABGJ-XVMARJQXSA-N. The full InChI is InChI=1S/C9H12O6/c1-4(10)15-6-3-5(9(13)14-2)7(6)8(11)12/h5-7H,3H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1.
What are the key properties of (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid?
(1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 216.19 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 10998427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).