[1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium

C13H20O10P+ — CID 20749529

IUPAC[1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium
SMILESCOC(=O)CC(C(=O)OC)C(C(=O)OC)C(C(=O)OC)[P+](=O)OC
InChIInChI=1S/C13H20O10P/c1-19-8(14)6-7(11(15)20-2)9(12(16)21-3)10(13(17)22-4)24(18)23-5/h7,9-10H,6H2,1-5H3/q+1
InChIKeyURSKTSSQASXMQW-UHFFFAOYSA-N
MW367.27 g/mol
LogP0.06
Rot. Bonds9

About [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium

[1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium (PubChem CID 20749529) has the molecular formula C13H20O10P+ and a molecular weight of 367.27 g/mol. Its IUPAC name is [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium.

Molecular Properties

Compound Name[1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium
PubChem CID20749529
Molecular FormulaC13H20O10P+
Molecular Weight367.27 g/mol
Exact Mass367.08
IUPAC Name[1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium
SMILESCOC(=O)CC(C(=O)OC)C(C(=O)OC)C(C(=O)OC)[P+](=O)OC
InChIInChI=1S/C13H20O10P/c1-19-8(14)6-7(11(15)20-2)9(12(16)21-3)10(13(17)22-4)24(18)23-5/h7,9-10H,6H2,1-5H3/q+1
InChIKeyURSKTSSQASXMQW-UHFFFAOYSA-N
XLogP0.06
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
(4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium
CID 6372064
dimethyl (2R)-2-aminobutanedioate
CID 6994535
dimethyl 2-(1-nitropropyl)butanedioate
CID 15032873
dimethyl 2-phosphanylbutanedioate
CID 57266092
methyl 3-amino-3-chloropropanoate;hydrochloride
CID 119095933
2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate
CID 58177628
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868

Frequently Asked Questions

What is the IUPAC name of [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium?
The IUPAC name of [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium (CID 20749529) is [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium.
What is the SMILES notation for [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium?
The canonical SMILES for [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium is COC(=O)CC(C(=O)OC)C(C(=O)OC)C(C(=O)OC)[P+](=O)OC.
What is the InChIKey of [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium?
The InChIKey is URSKTSSQASXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O10P/c1-19-8(14)6-7(11(15)20-2)9(12(16)21-3)10(13(17)22-4)24(18)23-5/h7,9-10H,6H2,1-5H3/q+1.
What are the key properties of [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium?
[1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium has a molecular weight of 367.27 g/mol, XLogP of 0.06, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium is sourced from PubChem (CID 20749529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).