pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate

C23H28O10 — CID 73407836

IUPACpentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate
SMILESCOC(=O)C1=C2CC(C(=O)OC)(C(=O)OC)CC2C2CC(C(=O)OC)(C(=O)OC)CC2=C1C
InChIInChI=1S/C23H28O10/c1-11-12-7-22(18(25)30-3,19(26)31-4)8-13(12)14-9-23(20(27)32-5,21(28)33-6)10-15(14)16(11)17(24)29-2/h13-14H,7-10H2,1-6H3
InChIKeyUSXOHVVWKVWLHX-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.27
Rot. Bonds5

About pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate

pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate (PubChem CID 73407836) has the molecular formula C23H28O10 and a molecular weight of 464.47 g/mol. Its IUPAC name is pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate.

Molecular Properties

Compound Namepentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate
PubChem CID73407836
Molecular FormulaC23H28O10
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Namepentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate
SMILESCOC(=O)C1=C2CC(C(=O)OC)(C(=O)OC)CC2C2CC(C(=O)OC)(C(=O)OC)CC2=C1C
InChIInChI=1S/C23H28O10/c1-11-12-7-22(18(25)30-3,19(26)31-4)8-13(12)14-9-23(20(27)32-5,21(28)33-6)10-15(14)16(11)17(24)29-2/h13-14H,7-10H2,1-6H3
InChIKeyUSXOHVVWKVWLHX-UHFFFAOYSA-N
XLogP1.27
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.27
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'}

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Frequently Asked Questions

What is the IUPAC name of pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate?
The IUPAC name of pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate (CID 73407836) is pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate.
What is the SMILES notation for pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate?
The canonical SMILES for pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate is COC(=O)C1=C2CC(C(=O)OC)(C(=O)OC)CC2C2CC(C(=O)OC)(C(=O)OC)CC2=C1C.
What is the InChIKey of pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate?
The InChIKey is USXOHVVWKVWLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O10/c1-11-12-7-22(18(25)30-3,19(26)31-4)8-13(12)14-9-23(20(27)32-5,21(28)33-6)10-15(14)16(11)17(24)29-2/h13-14H,7-10H2,1-6H3.
What are the key properties of pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate?
pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate has a molecular weight of 464.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentamethyl 5-methyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate is sourced from PubChem (CID 73407836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).