(11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione

C21H28O3 — CID 56950547

IUPAC(11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione
SMILESCOC1=C(C(C)C)C(=O)C(=O)C2=C1CC[C@@H]1C(=CCCC1(C)C)C2
InChIInChI=1S/C21H28O3/c1-12(2)17-19(23)18(22)15-11-13-7-6-10-21(3,4)16(13)9-8-14(15)20(17)24-5/h7,12,16H,6,8-11H2,1-5H3/t16-/m1/s1
InChIKeyJAYYCJMRHGVXSV-MRXNPFEDSA-N
MW328.45 g/mol
LogP4.54
Rot. Bonds2

About (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione

(11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione (PubChem CID 56950547) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione.

Molecular Properties

Compound Name(11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione
PubChem CID56950547
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione
SMILESCOC1=C(C(C)C)C(=O)C(=O)C2=C1CC[C@@H]1C(=CCCC1(C)C)C2
InChIInChI=1S/C21H28O3/c1-12(2)17-19(23)18(22)15-11-13-7-6-10-21(3,4)16(13)9-8-14(15)20(17)24-5/h7,12,16H,6,8-11H2,1-5H3/t16-/m1/s1
InChIKeyJAYYCJMRHGVXSV-MRXNPFEDSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione?
The IUPAC name of (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione (CID 56950547) is (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione.
What is the SMILES notation for (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione?
The canonical SMILES for (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione is COC1=C(C(C)C)C(=O)C(=O)C2=C1CC[C@@H]1C(=CCCC1(C)C)C2.
What is the InChIKey of (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione?
The InChIKey is JAYYCJMRHGVXSV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28O3/c1-12(2)17-19(23)18(22)15-11-13-7-6-10-21(3,4)16(13)9-8-14(15)20(17)24-5/h7,12,16H,6,8-11H2,1-5H3/t16-/m1/s1.
What are the key properties of (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione?
(11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione has a molecular weight of 328.45 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione is sourced from PubChem (CID 56950547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).