(1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

C38H48O4 — CID 637875

IUPAC(1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESC=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccccc3)(C1=O)C1=C(C=CC(C)(C)O1)C2=O
InChIInChI=1S/C38H48O4/c1-24(2)16-18-28(26(5)6)22-37-23-29(19-17-25(3)4)36(9,10)38(34(37)41,31(39)27-14-12-11-13-15-27)33-30(32(37)40)20-21-35(7,8)42-33/h11-17,20-21,28-29H,5,18-19,22-23H2,1-4,6-10H3/t28-,29-,37+,38-/m1/s1
InChIKeyNCEYXZCRXMSOBB-VLFLZPTOSA-N
MW568.80 g/mol
LogP8.95
Rot. Bonds9

About (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

(1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (PubChem CID 637875) has the molecular formula C38H48O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.

Molecular Properties

Compound Name(1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
PubChem CID637875
Molecular FormulaC38H48O4
Molecular Weight568.80 g/mol
Exact Mass568.36
IUPAC Name(1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESC=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccccc3)(C1=O)C1=C(C=CC(C)(C)O1)C2=O
InChIInChI=1S/C38H48O4/c1-24(2)16-18-28(26(5)6)22-37-23-29(19-17-25(3)4)36(9,10)38(34(37)41,31(39)27-14-12-11-13-15-27)33-30(32(37)40)20-21-35(7,8)42-33/h11-17,20-21,28-29H,5,18-19,22-23H2,1-4,6-10H3/t28-,29-,37+,38-/m1/s1
InChIKeyNCEYXZCRXMSOBB-VLFLZPTOSA-N
XLogP8.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 58.95
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'}

Analyze (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-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 (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The IUPAC name of (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (CID 637875) is (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.
What is the SMILES notation for (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The canonical SMILES for (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](C(=O)c3ccccc3)(C1=O)C1=C(C=CC(C)(C)O1)C2=O.
What is the InChIKey of (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The InChIKey is NCEYXZCRXMSOBB-VLFLZPTOSA-N. The full InChI is InChI=1S/C38H48O4/c1-24(2)16-18-28(26(5)6)22-37-23-29(19-17-25(3)4)36(9,10)38(34(37)41,31(39)27-14-12-11-13-15-27)33-30(32(37)40)20-21-35(7,8)42-33/h11-17,20-21,28-29H,5,18-19,22-23H2,1-4,6-10H3/t28-,29-,37+,38-/m1/s1.
What are the key properties of (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
(1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione has a molecular weight of 568.80 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is sourced from PubChem (CID 637875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).