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

C17H21Cl — CID 159461596

IUPAC(3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
SMILESC[C@]12CCC[C@@H]1c1ccc(C3CC3)c(Cl)c1CC2
InChIInChI=1S/C17H21Cl/c1-17-9-2-3-15(17)13-7-6-12(11-4-5-11)16(18)14(13)8-10-17/h6-7,11,15H,2-5,8-10H2,1H3/t15-,17-/m1/s1
InChIKeyLUQUMGNMMYMBHQ-NVXWUHKLSA-N
MW260.81 g/mol
LogP5.44
Rot. Bonds1

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

(3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene (PubChem CID 159461596) has the molecular formula C17H21Cl and a molecular weight of 260.81 g/mol. Its IUPAC name is (3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene.

Molecular Properties

Compound Name(3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
PubChem CID159461596
Molecular FormulaC17H21Cl
Molecular Weight260.81 g/mol
Exact Mass260.13
IUPAC Name(3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
SMILESC[C@]12CCC[C@@H]1c1ccc(C3CC3)c(Cl)c1CC2
InChIInChI=1S/C17H21Cl/c1-17-9-2-3-15(17)13-7-6-12(11-4-5-11)16(18)14(13)8-10-17/h6-7,11,15H,2-5,8-10H2,1H3/t15-,17-/m1/s1
InChIKeyLUQUMGNMMYMBHQ-NVXWUHKLSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.81
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
The IUPAC name of (3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene (CID 159461596) is (3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene.
What is the SMILES notation for (3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
The canonical SMILES for (3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene is C[C@]12CCC[C@@H]1c1ccc(C3CC3)c(Cl)c1CC2.
What is the InChIKey of (3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
The InChIKey is LUQUMGNMMYMBHQ-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H21Cl/c1-17-9-2-3-15(17)13-7-6-12(11-4-5-11)16(18)14(13)8-10-17/h6-7,11,15H,2-5,8-10H2,1H3/t15-,17-/m1/s1.
What are the key properties of (3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
(3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene has a molecular weight of 260.81 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene is sourced from PubChem (CID 159461596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).