hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate

C40H48O14 — CID 100934622

IUPAChexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate
SMILESCOC(=O)C1CC(=O)CCC(C(=O)OC)(C(=O)OC)Cc2cccc(c2)CC(C(=O)OC)CC(=O)CCC(C(=O)OC)(C(=O)OC)Cc2cccc(c2)C1
InChIInChI=1S/C40H48O14/c1-49-33(43)29-19-25-9-7-11-27(17-25)23-40(37(47)53-5,38(48)54-6)16-14-32(42)22-30(34(44)50-2)20-26-10-8-12-28(18-26)24-39(35(45)51-3,36(46)52-4)15-13-31(41)21-29/h7-12,17-18,29-30H,13-16,19-24H2,1-6H3
InChIKeyJQWDSFWUJFOOMV-UHFFFAOYSA-N
MW752.81 g/mol
LogP3.29
Rot. Bonds6

About hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate

hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate (PubChem CID 100934622) has the molecular formula C40H48O14 and a molecular weight of 752.81 g/mol. Its IUPAC name is hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate
PubChem CID100934622
Molecular FormulaC40H48O14
Molecular Weight752.81 g/mol
Exact Mass752.30
IUPAC Namehexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate
SMILESCOC(=O)C1CC(=O)CCC(C(=O)OC)(C(=O)OC)Cc2cccc(c2)CC(C(=O)OC)CC(=O)CCC(C(=O)OC)(C(=O)OC)Cc2cccc(c2)C1
InChIInChI=1S/C40H48O14/c1-49-33(43)29-19-25-9-7-11-27(17-25)23-40(37(47)53-5,38(48)54-6)16-14-32(42)22-30(34(44)50-2)20-26-10-8-12-28(18-26)24-39(35(45)51-3,36(46)52-4)15-13-31(41)21-29/h7-12,17-18,29-30H,13-16,19-24H2,1-6H3
InChIKeyJQWDSFWUJFOOMV-UHFFFAOYSA-N
XLogP3.29
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.81
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate?
The IUPAC name of hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate (CID 100934622) is hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate.
What is the SMILES notation for hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate?
The canonical SMILES for hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate is COC(=O)C1CC(=O)CCC(C(=O)OC)(C(=O)OC)Cc2cccc(c2)CC(C(=O)OC)CC(=O)CCC(C(=O)OC)(C(=O)OC)Cc2cccc(c2)C1.
What is the InChIKey of hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate?
The InChIKey is JQWDSFWUJFOOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O14/c1-49-33(43)29-19-25-9-7-11-27(17-25)23-40(37(47)53-5,38(48)54-6)16-14-32(42)22-30(34(44)50-2)20-26-10-8-12-28(18-26)24-39(35(45)51-3,36(46)52-4)15-13-31(41)21-29/h7-12,17-18,29-30H,13-16,19-24H2,1-6H3.
What are the key properties of hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate?
hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate has a molecular weight of 752.81 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl 6,19-dioxotricyclo[21.3.1.110,14]octacosa-1(26),10(28),11,13,23(27),24-hexaene-3,3,8,16,16,21-hexacarboxylate is sourced from PubChem (CID 100934622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).