(1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene

C18H30O — CID 71194876

IUPAC(1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene
SMILESCCCCO[C@H]1CC[C@H]2C[C@]3(C)CC=C(C)CC3[C@H]21
InChIInChI=1S/C18H30O/c1-4-5-10-19-16-7-6-14-12-18(3)9-8-13(2)11-15(18)17(14)16/h8,14-17H,4-7,9-12H2,1-3H3/t14-,15?,16-,17-,18-/m0/s1
InChIKeyBSPRKWVPRKXFJQ-JBGVAKJSSA-N
MW262.44 g/mol
LogP4.96
Rot. Bonds4

About (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene

(1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene (PubChem CID 71194876) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene.

Molecular Properties

Compound Name(1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene
PubChem CID71194876
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene
SMILESCCCCO[C@H]1CC[C@H]2C[C@]3(C)CC=C(C)CC3[C@H]21
InChIInChI=1S/C18H30O/c1-4-5-10-19-16-7-6-14-12-18(3)9-8-13(2)11-15(18)17(14)16/h8,14-17H,4-7,9-12H2,1-3H3/t14-,15?,16-,17-,18-/m0/s1
InChIKeyBSPRKWVPRKXFJQ-JBGVAKJSSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene?
The IUPAC name of (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene (CID 71194876) is (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene.
What is the SMILES notation for (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene?
The canonical SMILES for (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene is CCCCO[C@H]1CC[C@H]2C[C@]3(C)CC=C(C)CC3[C@H]21.
What is the InChIKey of (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene?
The InChIKey is BSPRKWVPRKXFJQ-JBGVAKJSSA-N. The full InChI is InChI=1S/C18H30O/c1-4-5-10-19-16-7-6-14-12-18(3)9-8-13(2)11-15(18)17(14)16/h8,14-17H,4-7,9-12H2,1-3H3/t14-,15?,16-,17-,18-/m0/s1.
What are the key properties of (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene?
(1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene has a molecular weight of 262.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4aR,8bS)-1-butoxy-4a,7-dimethyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]indene is sourced from PubChem (CID 71194876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).