(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

C16H20O8 — CID 59844677

IUPAC(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESO=C1OC2CCC(COC(=O)C3CCC4OC(=O)OC4C3)CC2O1
InChIInChI=1S/C16H20O8/c17-14(9-2-4-11-13(6-9)24-16(19)22-11)20-7-8-1-3-10-12(5-8)23-15(18)21-10/h8-13H,1-7H2
InChIKeyPRFUSJQMMFSOKA-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.94
Rot. Bonds3

About (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 59844677) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
PubChem CID59844677
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
SMILESO=C1OC2CCC(COC(=O)C3CCC4OC(=O)OC4C3)CC2O1
InChIInChI=1S/C16H20O8/c17-14(9-2-4-11-13(6-9)24-16(19)22-11)20-7-8-1-3-10-12(5-8)23-15(18)21-10/h8-13H,1-7H2
InChIKeyPRFUSJQMMFSOKA-UHFFFAOYSA-N
XLogP1.94
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate (CID 59844677) is (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is O=C1OC2CCC(COC(=O)C3CCC4OC(=O)OC4C3)CC2O1.
What is the InChIKey of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is PRFUSJQMMFSOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8/c17-14(9-2-4-11-13(6-9)24-16(19)22-11)20-7-8-1-3-10-12(5-8)23-15(18)21-10/h8-13H,1-7H2.
What are the key properties of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate?
(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 340.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 59844677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).