7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

C14H24O6 — CID 19011015

IUPAC7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCCOC(C)OC1CC(=O)C(CO)C2OC(C)(C)OC12
InChIInChI=1S/C14H24O6/c1-5-17-8(2)18-11-6-10(16)9(7-15)12-13(11)20-14(3,4)19-12/h8-9,11-13,15H,5-7H2,1-4H3
InChIKeyKCWMCMWVZNEKRQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.86
Rot. Bonds5

About 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (PubChem CID 19011015) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
PubChem CID19011015
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCCOC(C)OC1CC(=O)C(CO)C2OC(C)(C)OC12
InChIInChI=1S/C14H24O6/c1-5-17-8(2)18-11-6-10(16)9(7-15)12-13(11)20-14(3,4)19-12/h8-9,11-13,15H,5-7H2,1-4H3
InChIKeyKCWMCMWVZNEKRQ-UHFFFAOYSA-N
XLogP0.86
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (CID 19011015) is 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is CCOC(C)OC1CC(=O)C(CO)C2OC(C)(C)OC12.
What is the InChIKey of 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is KCWMCMWVZNEKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-5-17-8(2)18-11-6-10(16)9(7-15)12-13(11)20-14(3,4)19-12/h8-9,11-13,15H,5-7H2,1-4H3.
What are the key properties of 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 288.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethoxyethoxy)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 19011015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).