(1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione

C33H40O4 — CID 155560989

IUPAC(1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C2O[C@]3(C)CC[C@H]4C[C@@H]3[C@]2(C1=O)C4(C)C
InChIInChI=1S/C33H40O4/c1-20(2)13-17-32(18-14-21(3)4)27(35)25(26(34)22-11-9-8-10-12-22)28-33(29(32)36)24-19-23(30(33,5)6)15-16-31(24,7)37-28/h8-14,23-24H,15-19H2,1-7H3/t23-,24-,31+,33-/m0/s1
InChIKeyPCGZKMMONATZSY-PXJLLHMESA-N
MW500.68 g/mol
LogP7.21
Rot. Bonds6

About (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione

(1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione (PubChem CID 155560989) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione.

Molecular Properties

Compound Name(1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione
PubChem CID155560989
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name(1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C2O[C@]3(C)CC[C@H]4C[C@@H]3[C@]2(C1=O)C4(C)C
InChIInChI=1S/C33H40O4/c1-20(2)13-17-32(18-14-21(3)4)27(35)25(26(34)22-11-9-8-10-12-22)28-33(29(32)36)24-19-23(30(33,5)6)15-16-31(24,7)37-28/h8-14,23-24H,15-19H2,1-7H3/t23-,24-,31+,33-/m0/s1
InChIKeyPCGZKMMONATZSY-PXJLLHMESA-N
XLogP7.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione?
The IUPAC name of (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione (CID 155560989) is (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione.
What is the SMILES notation for (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione?
The canonical SMILES for (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione is CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C2O[C@]3(C)CC[C@H]4C[C@@H]3[C@]2(C1=O)C4(C)C.
What is the InChIKey of (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione?
The InChIKey is PCGZKMMONATZSY-PXJLLHMESA-N. The full InChI is InChI=1S/C33H40O4/c1-20(2)13-17-32(18-14-21(3)4)27(35)25(26(34)22-11-9-8-10-12-22)28-33(29(32)36)24-19-23(30(33,5)6)15-16-31(24,7)37-28/h8-14,23-24H,15-19H2,1-7H3/t23-,24-,31+,33-/m0/s1.
What are the key properties of (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione?
(1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione has a molecular weight of 500.68 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione is sourced from PubChem (CID 155560989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).