[(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium

C11H19O7+ — CID 134872733

IUPAC[(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium
SMILESCCOC(=O)[C@H]1OC([OH+]CC)O[C@@H]1C(=O)OCC
InChIInChI=1S/C11H18O7/c1-4-14-9(12)7-8(10(13)15-5-2)18-11(17-7)16-6-3/h7-8,11H,4-6H2,1-3H3/p+1/t7-,8-/m0/s1
InChIKeyAAMNGUSKZJTJDF-YUMQZZPRSA-O
MW263.27 g/mol
LogP-0.27
Rot. Bonds6

About [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium

[(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium (PubChem CID 134872733) has the molecular formula C11H19O7+ and a molecular weight of 263.27 g/mol. Its IUPAC name is [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium.

Molecular Properties

Compound Name[(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium
PubChem CID134872733
Molecular FormulaC11H19O7+
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name[(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium
SMILESCCOC(=O)[C@H]1OC([OH+]CC)O[C@@H]1C(=O)OCC
InChIInChI=1S/C11H18O7/c1-4-14-9(12)7-8(10(13)15-5-2)18-11(17-7)16-6-3/h7-8,11H,4-6H2,1-3H3/p+1/t7-,8-/m0/s1
InChIKeyAAMNGUSKZJTJDF-YUMQZZPRSA-O
XLogP-0.27
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 641720
(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
2-((4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 10844960
Diethyl 1,4-dioxaspiro[4,4]nonan-2,3-dicarboxylate
CID 245393
(4R,5R)-Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 774789
Diethyl 1,3-dioxolane-4,5-dicarboxylate
CID 575846
Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 615621
4,5-Diethyl 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 67805693
Dimethyl 1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 249518
5-(Methoxycarbonyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 604898
Methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium?
The IUPAC name of [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium (CID 134872733) is [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium.
What is the SMILES notation for [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium?
The canonical SMILES for [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium is CCOC(=O)[C@H]1OC([OH+]CC)O[C@@H]1C(=O)OCC.
What is the InChIKey of [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium?
The InChIKey is AAMNGUSKZJTJDF-YUMQZZPRSA-O. The full InChI is InChI=1S/C11H18O7/c1-4-14-9(12)7-8(10(13)15-5-2)18-11(17-7)16-6-3/h7-8,11H,4-6H2,1-3H3/p+1/t7-,8-/m0/s1.
What are the key properties of [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium?
[(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium has a molecular weight of 263.27 g/mol, XLogP of -0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium is sourced from PubChem (CID 134872733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).