2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate

C26H34O10 — CID 135000876

IUPAC2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C(=O)OC)CC3CC(C(=O)OCC)(C(=O)OCC)CC3=C2C1
InChIInChI=1S/C26H34O10/c1-6-33-21(28)25(22(29)34-7-2)11-15-10-16(20(27)32-5)18-13-26(23(30)35-8-3,24(31)36-9-4)14-19(18)17(15)12-25/h15H,6-14H2,1-5H3
InChIKeyPFSRCTFGNDXFII-UHFFFAOYSA-N
MW506.55 g/mol
LogP2.59
Rot. Bonds9

About 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate

2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate (PubChem CID 135000876) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate.

Molecular Properties

Compound Name2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate
PubChem CID135000876
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C(=O)OC)CC3CC(C(=O)OCC)(C(=O)OCC)CC3=C2C1
InChIInChI=1S/C26H34O10/c1-6-33-21(28)25(22(29)34-7-2)11-15-10-16(20(27)32-5)18-13-26(23(30)35-8-3,24(31)36-9-4)14-19(18)17(15)12-25/h15H,6-14H2,1-5H3
InChIKeyPFSRCTFGNDXFII-UHFFFAOYSA-N
XLogP2.59
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate?
The IUPAC name of 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate (CID 135000876) is 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate.
What is the SMILES notation for 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate?
The canonical SMILES for 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(C(=O)OC)CC3CC(C(=O)OCC)(C(=O)OCC)CC3=C2C1.
What is the InChIKey of 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate?
The InChIKey is PFSRCTFGNDXFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O10/c1-6-33-21(28)25(22(29)34-7-2)11-15-10-16(20(27)32-5)18-13-26(23(30)35-8-3,24(31)36-9-4)14-19(18)17(15)12-25/h15H,6-14H2,1-5H3.
What are the key properties of 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate?
2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate has a molecular weight of 506.55 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate is sourced from PubChem (CID 135000876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).