hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate

C31H34O13 — CID 53343485

IUPAChexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)CC1(C(=O)OC)CC3=C(CC(C(=O)OC)=C(C(=O)OC)C3)CC(C(=O)OC)(C2)C1=O
InChIInChI=1S/C31H34O13/c1-39-23(32)19-7-15-11-30(28(37)43-5)13-17-9-21(25(34)41-3)22(26(35)42-4)10-18(17)14-31(27(30)36,29(38)44-6)12-16(15)8-20(19)24(33)40-2/h7-14H2,1-6H3
InChIKeyRVOYJQJVHKHTNY-UHFFFAOYSA-N
MW614.60 g/mol
LogP1.93
Rot. Bonds6

About hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate

hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate (PubChem CID 53343485) has the molecular formula C31H34O13 and a molecular weight of 614.60 g/mol. Its IUPAC name is hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate
PubChem CID53343485
Molecular FormulaC31H34O13
Molecular Weight614.60 g/mol
Exact Mass614.20
IUPAC Namehexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)CC1(C(=O)OC)CC3=C(CC(C(=O)OC)=C(C(=O)OC)C3)CC(C(=O)OC)(C2)C1=O
InChIInChI=1S/C31H34O13/c1-39-23(32)19-7-15-11-30(28(37)43-5)13-17-9-21(25(34)41-3)22(26(35)42-4)10-18(17)14-31(27(30)36,29(38)44-6)12-16(15)8-20(19)24(33)40-2/h7-14H2,1-6H3
InChIKeyRVOYJQJVHKHTNY-UHFFFAOYSA-N
XLogP1.93
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate?
The IUPAC name of hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate (CID 53343485) is hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate.
What is the SMILES notation for hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate?
The canonical SMILES for hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate is COC(=O)C1=C(C(=O)OC)CC2=C(C1)CC1(C(=O)OC)CC3=C(CC(C(=O)OC)=C(C(=O)OC)C3)CC(C(=O)OC)(C2)C1=O.
What is the InChIKey of hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate?
The InChIKey is RVOYJQJVHKHTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O13/c1-39-23(32)19-7-15-11-30(28(37)43-5)13-17-9-21(25(34)41-3)22(26(35)42-4)10-18(17)14-31(27(30)36,29(38)44-6)12-16(15)8-20(19)24(33)40-2/h7-14H2,1-6H3.
What are the key properties of hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate?
hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate has a molecular weight of 614.60 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl 19-oxotetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),5,12(17),14-tetraene-1,5,6,10,14,15-hexacarboxylate is sourced from PubChem (CID 53343485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).