[2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate

C15H20O12 — CID 159543231

IUPAC[2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESCC(O)C1(CC(=O)OCOC(=O)CC2(C(C)O)OCOC2=O)OCOC1=O
InChIInChI=1S/C15H20O12/c1-8(16)14(12(20)24-6-26-14)3-10(18)22-5-23-11(19)4-15(9(2)17)13(21)25-7-27-15/h8-9,16-17H,3-7H2,1-2H3
InChIKeyMEMCNDAWKVTQKA-UHFFFAOYSA-N
MW392.31 g/mol
LogP-1.89
Rot. Bonds8

About [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate

[2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate (PubChem CID 159543231) has the molecular formula C15H20O12 and a molecular weight of 392.31 g/mol. Its IUPAC name is [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Name[2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate
PubChem CID159543231
Molecular FormulaC15H20O12
Molecular Weight392.31 g/mol
Exact Mass392.10
IUPAC Name[2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESCC(O)C1(CC(=O)OCOC(=O)CC2(C(C)O)OCOC2=O)OCOC1=O
InChIInChI=1S/C15H20O12/c1-8(16)14(12(20)24-6-26-14)3-10(18)22-5-23-11(19)4-15(9(2)17)13(21)25-7-27-15/h8-9,16-17H,3-7H2,1-2H3
InChIKeyMEMCNDAWKVTQKA-UHFFFAOYSA-N
XLogP-1.89
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ditert-butyl (2S,3R)-3-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 134931360
ditert-butyl (2S,3R)-3-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 134931534
Methyl aceric acid dimer
CID 139090076
(4R,5S)-5-ethyl-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 133669601
2-acetyloxy-2-[(4S,5R)-4,5-bis(methoxycarbonyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 53974428
(4S,5S)-2-ethoxy-4-methyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 57070047
3-(Hydroxymethyl)-2,2-dimethoxy-4-oxo-3-propanoyloxypentanoic acid
CID 57270869
2-Ethyl-4-[[3-(hydroperoxymethyl)-2,3-dihydroxypentyl]peroxymethoxy]-2,3-dihydroxy-4-oxobutanoic acid;yttrium
CID 58731862
(4S,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 69892422
(4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 70139209
(4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 70139458
2-[1-(1-Butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid
CID 87731335

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate?
The IUPAC name of [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate (CID 159543231) is [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate is CC(O)C1(CC(=O)OCOC(=O)CC2(C(C)O)OCOC2=O)OCOC1=O.
What is the InChIKey of [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate?
The InChIKey is MEMCNDAWKVTQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O12/c1-8(16)14(12(20)24-6-26-14)3-10(18)22-5-23-11(19)4-15(9(2)17)13(21)25-7-27-15/h8-9,16-17H,3-7H2,1-2H3.
What are the key properties of [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate?
[2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate has a molecular weight of 392.31 g/mol, XLogP of -1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetyl]oxymethyl 2-[4-(1-hydroxyethyl)-5-oxo-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 159543231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).