2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate

C20H28O8 — CID 102113487

IUPAC2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
SMILESC=C1CC(C(=O)OC)C(C(=O)OC)C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C20H28O8/c1-6-27-18(23)20(19(24)28-7-2)9-13-11(3)8-12(16(21)25-4)15(14(13)10-20)17(22)26-5/h12-15H,3,6-10H2,1-2,4-5H3
InChIKeyTYNUBEDTZKZNGY-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.66
Rot. Bonds6

About 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate

2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate (PubChem CID 102113487) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
PubChem CID102113487
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate
SMILESC=C1CC(C(=O)OC)C(C(=O)OC)C2CC(C(=O)OCC)(C(=O)OCC)CC12
InChIInChI=1S/C20H28O8/c1-6-27-18(23)20(19(24)28-7-2)9-13-11(3)8-12(16(21)25-4)15(14(13)10-20)17(22)26-5/h12-15H,3,6-10H2,1-2,4-5H3
InChIKeyTYNUBEDTZKZNGY-UHFFFAOYSA-N
XLogP1.66
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The IUPAC name of 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate (CID 102113487) is 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate.
What is the SMILES notation for 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The canonical SMILES for 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate is C=C1CC(C(=O)OC)C(C(=O)OC)C2CC(C(=O)OCC)(C(=O)OCC)CC12.
What is the InChIKey of 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
The InChIKey is TYNUBEDTZKZNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8/c1-6-27-18(23)20(19(24)28-7-2)9-13-11(3)8-12(16(21)25-4)15(14(13)10-20)17(22)26-5/h12-15H,3,6-10H2,1-2,4-5H3.
What are the key properties of 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate?
2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate has a molecular weight of 396.44 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,2-O'-diethyl 4-O,5-O-dimethyl 7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4,5-tetracarboxylate is sourced from PubChem (CID 102113487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).