[2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate

C52H58O8 — CID 155536459

IUPAC[2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate
SMILESCC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(OC(=O)c5ccccc5)c(OC(=O)c5ccccc5)c4)=C2OC1(C)C)C3=O
InChIInChI=1S/C52H58O8/c1-32(2)21-24-38-30-51-31-39(25-22-33(3)4)50(9,10)60-45(51)42(44(54)52(48(51)57,49(38,7)8)28-27-34(5)6)43(53)37-23-26-40(58-46(55)35-17-13-11-14-18-35)41(29-37)59-47(56)36-19-15-12-16-20-36/h11-23,26-27,29,38-39H,24-25,28,30-31H2,1-10H3/t38-,39+,51+,52+/m1/s1
InChIKeyZWRBPVVSVMRSBZ-ZLBDGAJRSA-N
MW811.03 g/mol
LogP11.62
Rot. Bonds12

About [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate

[2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate (PubChem CID 155536459) has the molecular formula C52H58O8 and a molecular weight of 811.03 g/mol. Its IUPAC name is [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate
PubChem CID155536459
Molecular FormulaC52H58O8
Molecular Weight811.03 g/mol
Exact Mass810.41
IUPAC Name[2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate
SMILESCC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(OC(=O)c5ccccc5)c(OC(=O)c5ccccc5)c4)=C2OC1(C)C)C3=O
InChIInChI=1S/C52H58O8/c1-32(2)21-24-38-30-51-31-39(25-22-33(3)4)50(9,10)60-45(51)42(44(54)52(48(51)57,49(38,7)8)28-27-34(5)6)43(53)37-23-26-40(58-46(55)35-17-13-11-14-18-35)41(29-37)59-47(56)36-19-15-12-16-20-36/h11-23,26-27,29,38-39H,24-25,28,30-31H2,1-10H3/t38-,39+,51+,52+/m1/s1
InChIKeyZWRBPVVSVMRSBZ-ZLBDGAJRSA-N
XLogP11.62
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate (CID 155536459) is [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate is CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(OC(=O)c5ccccc5)c(OC(=O)c5ccccc5)c4)=C2OC1(C)C)C3=O.
What is the InChIKey of [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate?
The InChIKey is ZWRBPVVSVMRSBZ-ZLBDGAJRSA-N. The full InChI is InChI=1S/C52H58O8/c1-32(2)21-24-38-30-51-31-39(25-22-33(3)4)50(9,10)60-45(51)42(44(54)52(48(51)57,49(38,7)8)28-27-34(5)6)43(53)37-23-26-40(58-46(55)35-17-13-11-14-18-35)41(29-37)59-47(56)36-19-15-12-16-20-36/h11-23,26-27,29,38-39H,24-25,28,30-31H2,1-10H3/t38-,39+,51+,52+/m1/s1.
What are the key properties of [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate?
[2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate has a molecular weight of 811.03 g/mol, XLogP of 11.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-4-[(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-7-carbonyl]phenyl] benzoate is sourced from PubChem (CID 155536459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).