(2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid

C10H12O7 — CID 134895176

IUPAC(2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](C(=O)O)OC=C[C@H]1OC(C)=O
InChIInChI=1S/C10H12O7/c1-5(11)16-7-3-4-15-9(10(13)14)8(7)17-6(2)12/h3-4,7-9H,1-2H3,(H,13,14)/t7-,8+,9+/m1/s1
InChIKeyQEVBNGPJCQPSSG-VGMNWLOBSA-N
MW244.20 g/mol
LogP-0.15
Rot. Bonds3

About (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid

(2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 134895176) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid
PubChem CID134895176
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name(2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](C(=O)O)OC=C[C@H]1OC(C)=O
InChIInChI=1S/C10H12O7/c1-5(11)16-7-3-4-15-9(10(13)14)8(7)17-6(2)12/h3-4,7-9H,1-2H3,(H,13,14)/t7-,8+,9+/m1/s1
InChIKeyQEVBNGPJCQPSSG-VGMNWLOBSA-N
XLogP-0.15
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ST50405664
CID 2734748
(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 164675661
3-O-methoxyacetyl-6-O-acetylglucal
CID 14541964
3,4,5-Trimethoxy-6-methylideneoxan-2-one
CID 18721084
2-Prop-2-enoxy-2-prop-2-enylbutanedioic acid
CID 53732018
[(2S,3S,4S)-3-acetyl-3-hydroxy-2-methyl-2,4-dihydropyran-4-yl] acetate
CID 57011865
(3R)-2,3-dimethoxyhex-5-enoic acid
CID 57697729
methyl 3,4-diacetyloxy-6-hydroxy-3,4-dihydro-2H-pyran-2-carboxylate
CID 70326825
3,4-diacetyloxy-6-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 70326830
Methyl-3,4-di-O-acetyl-D-glucuronal
CID 71049463
2-(1-Carboxyprop-2-enoxy)butanedioic acid
CID 88337529
[(3S,4R)-3-acetyloxy-2-(1-hydroxy-2-oxopropyl)-3,4-dihydro-2H-pyran-4-yl] acetate
CID 89502494

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid (CID 134895176) is (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid is CC(=O)O[C@@H]1[C@@H](C(=O)O)OC=C[C@H]1OC(C)=O.
What is the InChIKey of (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is QEVBNGPJCQPSSG-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H12O7/c1-5(11)16-7-3-4-15-9(10(13)14)8(7)17-6(2)12/h3-4,7-9H,1-2H3,(H,13,14)/t7-,8+,9+/m1/s1.
What are the key properties of (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid?
(2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 244.20 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 134895176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).