(1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one

C21H26O2 — CID 134298428

IUPAC(1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one
SMILESCOc1cc2c(cc1C(C)C)C(=O)C1=C3[C@@](C)(CCC[C@@]32C)C1
InChIInChI=1S/C21H26O2/c1-12(2)13-9-14-16(10-17(13)23-5)21(4)8-6-7-20(3)11-15(18(14)22)19(20)21/h9-10,12H,6-8,11H2,1-5H3/t20-,21+/m0/s1
InChIKeyBGKGXFUGVCUPTL-LEWJYISDSA-N
MW310.44 g/mol
LogP5.16
Rot. Bonds2

About (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one

(1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one (PubChem CID 134298428) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one.

Molecular Properties

Compound Name(1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one
PubChem CID134298428
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one
SMILESCOc1cc2c(cc1C(C)C)C(=O)C1=C3[C@@](C)(CCC[C@@]32C)C1
InChIInChI=1S/C21H26O2/c1-12(2)13-9-14-16(10-17(13)23-5)21(4)8-6-7-20(3)11-15(18(14)22)19(20)21/h9-10,12H,6-8,11H2,1-5H3/t20-,21+/m0/s1
InChIKeyBGKGXFUGVCUPTL-LEWJYISDSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one 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,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one?
The IUPAC name of (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one (CID 134298428) is (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one.
What is the SMILES notation for (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one?
The canonical SMILES for (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one is COc1cc2c(cc1C(C)C)C(=O)C1=C3[C@@](C)(CCC[C@@]32C)C1.
What is the InChIKey of (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one?
The InChIKey is BGKGXFUGVCUPTL-LEWJYISDSA-N. The full InChI is InChI=1S/C21H26O2/c1-12(2)13-9-14-16(10-17(13)23-5)21(4)8-6-7-20(3)11-15(18(14)22)19(20)21/h9-10,12H,6-8,11H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one?
(1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one has a molecular weight of 310.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one is sourced from PubChem (CID 134298428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).