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

C16H22Cl2 — CID 159140622

IUPAC(3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride
SMILESCCc1ccc2c(c1Cl)CC[C@@]1(C)CCC[C@@H]21.Cl
InChIInChI=1S/C16H21Cl.ClH/c1-3-11-6-7-12-13(15(11)17)8-10-16(2)9-4-5-14(12)16;/h6-7,14H,3-5,8-10H2,1-2H3;1H/t14-,16+;/m0./s1
InChIKeyVJLKZAGDZNUMTR-KUARMEPBSA-N
MW285.26 g/mol
LogP5.54
Rot. Bonds1

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

(3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride (PubChem CID 159140622) has the molecular formula C16H22Cl2 and a molecular weight of 285.26 g/mol. Its IUPAC name is (3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride.

Molecular Properties

Compound Name(3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride
PubChem CID159140622
Molecular FormulaC16H22Cl2
Molecular Weight285.26 g/mol
Exact Mass284.11
IUPAC Name(3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride
SMILESCCc1ccc2c(c1Cl)CC[C@@]1(C)CCC[C@@H]21.Cl
InChIInChI=1S/C16H21Cl.ClH/c1-3-11-6-7-12-13(15(11)17)8-10-16(2)9-4-5-14(12)16;/h6-7,14H,3-5,8-10H2,1-2H3;1H/t14-,16+;/m0./s1
InChIKeyVJLKZAGDZNUMTR-KUARMEPBSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.26
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride?
The IUPAC name of (3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride (CID 159140622) is (3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride.
What is the SMILES notation for (3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride?
The canonical SMILES for (3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride is CCc1ccc2c(c1Cl)CC[C@@]1(C)CCC[C@@H]21.Cl.
What is the InChIKey of (3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride?
The InChIKey is VJLKZAGDZNUMTR-KUARMEPBSA-N. The full InChI is InChI=1S/C16H21Cl.ClH/c1-3-11-6-7-12-13(15(11)17)8-10-16(2)9-4-5-14(12)16;/h6-7,14H,3-5,8-10H2,1-2H3;1H/t14-,16+;/m0./s1.
What are the key properties of (3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride?
(3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride has a molecular weight of 285.26 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene;hydrochloride is sourced from PubChem (CID 159140622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).