(1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

C38H48O4 — CID 134815854

IUPAC(1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESCC(C)=CC[C@H]1C[C@@]2(C[C@H]3CCC(C)(C)C=C3C)C(=O)[C@](C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C=C3)C1(C)C
InChIInChI=1S/C38H48O4/c1-24(2)15-16-28-23-37(22-27-17-19-34(4,5)21-25(27)3)32-29(18-20-35(6,7)42-32)31(40)38(33(37)41,36(28,8)9)30(39)26-13-11-10-12-14-26/h10-15,18,20-21,27-28H,16-17,19,22-23H2,1-9H3/t27-,28+,37-,38+/m1/s1
InChIKeyVUMSKFXMHXBVEF-UTFALEKPSA-N
MW568.80 g/mol
LogP8.79
Rot. Bonds6

About (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

(1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (PubChem CID 134815854) has the molecular formula C38H48O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.

Molecular Properties

Compound Name(1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
PubChem CID134815854
Molecular FormulaC38H48O4
Molecular Weight568.80 g/mol
Exact Mass568.36
IUPAC Name(1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESCC(C)=CC[C@H]1C[C@@]2(C[C@H]3CCC(C)(C)C=C3C)C(=O)[C@](C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C=C3)C1(C)C
InChIInChI=1S/C38H48O4/c1-24(2)15-16-28-23-37(22-27-17-19-34(4,5)21-25(27)3)32-29(18-20-35(6,7)42-32)31(40)38(33(37)41,36(28,8)9)30(39)26-13-11-10-12-14-26/h10-15,18,20-21,27-28H,16-17,19,22-23H2,1-9H3/t27-,28+,37-,38+/m1/s1
InChIKeyVUMSKFXMHXBVEF-UTFALEKPSA-N
XLogP8.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 58.79
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,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione with MolForge

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(1S,5R,7R)-5-Benzoyl-4-hydroxy-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
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(1S,8R,10S)-8-benzoyl-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
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(1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The IUPAC name of (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (CID 134815854) is (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.
What is the SMILES notation for (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The canonical SMILES for (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is CC(C)=CC[C@H]1C[C@@]2(C[C@H]3CCC(C)(C)C=C3C)C(=O)[C@](C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C=C3)C1(C)C.
What is the InChIKey of (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The InChIKey is VUMSKFXMHXBVEF-UTFALEKPSA-N. The full InChI is InChI=1S/C38H48O4/c1-24(2)15-16-28-23-37(22-27-17-19-34(4,5)21-25(27)3)32-29(18-20-35(6,7)42-32)31(40)38(33(37)41,36(28,8)9)30(39)26-13-11-10-12-14-26/h10-15,18,20-21,27-28H,16-17,19,22-23H2,1-9H3/t27-,28+,37-,38+/m1/s1.
What are the key properties of (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
(1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-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 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is sourced from PubChem (CID 134815854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).