(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene

C15H19ClO — CID 160711595

IUPAC(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
SMILESCOc1ccc2c(c1Cl)CC[C@@]1(C)CCC[C@@H]21
InChIInChI=1S/C15H19ClO/c1-15-8-3-4-12(15)10-5-6-13(17-2)14(16)11(10)7-9-15/h5-6,12H,3-4,7-9H2,1-2H3/t12-,15+/m0/s1
InChIKeyRWSRZXREHXLZFV-SWLSCSKDSA-N
MW250.77 g/mol
LogP4.57
Rot. Bonds1

About (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene

(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene (PubChem CID 160711595) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene.

Molecular Properties

Compound Name(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
PubChem CID160711595
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
SMILESCOc1ccc2c(c1Cl)CC[C@@]1(C)CCC[C@@H]21
InChIInChI=1S/C15H19ClO/c1-15-8-3-4-12(15)10-5-6-13(17-2)14(16)11(10)7-9-15/h5-6,12H,3-4,7-9H2,1-2H3/t12-,15+/m0/s1
InChIKeyRWSRZXREHXLZFV-SWLSCSKDSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene 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 (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
The IUPAC name of (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene (CID 160711595) is (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene.
What is the SMILES notation for (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
The canonical SMILES for (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene is COc1ccc2c(c1Cl)CC[C@@]1(C)CCC[C@@H]21.
What is the InChIKey of (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
The InChIKey is RWSRZXREHXLZFV-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H19ClO/c1-15-8-3-4-12(15)10-5-6-13(17-2)14(16)11(10)7-9-15/h5-6,12H,3-4,7-9H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene has a molecular weight of 250.77 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene is sourced from PubChem (CID 160711595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).