[(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

C33H40O10 — CID 45359622

IUPAC[(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)/C=C/C(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12
InChIInChI=1S/C33H40O10/c1-18-14-15-32(7,8)30(41-22(5)35)25(37)16-19(2)27(40-21(4)34)26-28(42-31(39)24-12-10-9-11-13-24)20(3)17-33(26,29(18)38)43-23(6)36/h9-16,18,20,26-28,30H,17H2,1-8H3/b15-14+,19-16+
InChIKeyMVZQKKYLZHTDHU-VNXILKCPSA-N
MW596.67 g/mol
LogP4.35
Rot. Bonds5

About [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate

[(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (PubChem CID 45359622) has the molecular formula C33H40O10 and a molecular weight of 596.67 g/mol. Its IUPAC name is [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.

Molecular Properties

Compound Name[(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID45359622
Molecular FormulaC33H40O10
Molecular Weight596.67 g/mol
Exact Mass596.26
IUPAC Name[(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
SMILESCC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)/C=C/C(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12
InChIInChI=1S/C33H40O10/c1-18-14-15-32(7,8)30(41-22(5)35)25(37)16-19(2)27(40-21(4)34)26-28(42-31(39)24-12-10-9-11-13-24)20(3)17-33(26,29(18)38)43-23(6)36/h9-16,18,20,26-28,30H,17H2,1-8H3/b15-14+,19-16+
InChIKeyMVZQKKYLZHTDHU-VNXILKCPSA-N
XLogP4.35
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The IUPAC name of [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate (CID 45359622) is [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate.
What is the SMILES notation for [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The canonical SMILES for [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)/C=C/C(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12.
What is the InChIKey of [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
The InChIKey is MVZQKKYLZHTDHU-VNXILKCPSA-N. The full InChI is InChI=1S/C33H40O10/c1-18-14-15-32(7,8)30(41-22(5)35)25(37)16-19(2)27(40-21(4)34)26-28(42-31(39)24-12-10-9-11-13-24)20(3)17-33(26,29(18)38)43-23(6)36/h9-16,18,20,26-28,30H,17H2,1-8H3/b15-14+,19-16+.
What are the key properties of [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate?
[(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate has a molecular weight of 596.67 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,11E)-3a,9,13-triacetyloxy-2,5,8,8,12-pentamethyl-4,10-dioxo-2,3,5,9,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate is sourced from PubChem (CID 45359622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).