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

C17H22 — CID 160711596

IUPAC(3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
SMILESC[C@]12CCC[C@@H]1c1cccc(C3CC3)c1CC2
InChIInChI=1S/C17H22/c1-17-10-3-6-16(17)15-5-2-4-13(12-7-8-12)14(15)9-11-17/h2,4-5,12,16H,3,6-11H2,1H3/t16-,17-/m1/s1
InChIKeyVFBOQSUDYHJXGV-IAGOWNOFSA-N
MW226.36 g/mol
LogP4.78
Rot. Bonds1

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

(3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene (PubChem CID 160711596) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is (3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene.

Molecular Properties

Compound Name(3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
PubChem CID160711596
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name(3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
SMILESC[C@]12CCC[C@@H]1c1cccc(C3CC3)c1CC2
InChIInChI=1S/C17H22/c1-17-10-3-6-16(17)15-5-2-4-13(12-7-8-12)14(15)9-11-17/h2,4-5,12,16H,3,6-11H2,1H3/t16-,17-/m1/s1
InChIKeyVFBOQSUDYHJXGV-IAGOWNOFSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
The IUPAC name of (3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene (CID 160711596) is (3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene.
What is the SMILES notation for (3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
The canonical SMILES for (3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene is C[C@]12CCC[C@@H]1c1cccc(C3CC3)c1CC2.
What is the InChIKey of (3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
The InChIKey is VFBOQSUDYHJXGV-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H22/c1-17-10-3-6-16(17)15-5-2-4-13(12-7-8-12)14(15)9-11-17/h2,4-5,12,16H,3,6-11H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene?
(3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene has a molecular weight of 226.36 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene is sourced from PubChem (CID 160711596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).