(3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene

C20H30 — CID 57333716

IUPAC(3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene
SMILESCC(C)=C[C@H]1C=C(C)[C@H]2CC[C@H](C)[C@@H]3CC=C(C)[C@@H]1[C@@H]32
InChIInChI=1S/C20H30/c1-12(2)10-16-11-15(5)18-8-6-13(3)17-9-7-14(4)19(16)20(17)18/h7,10-11,13,16-20H,6,8-9H2,1-5H3/t13-,16-,17-,18+,19-,20-/m0/s1
InChIKeyKFTGEVGFJUPPJS-YHBMAJSFSA-N
MW270.46 g/mol
LogP5.77
Rot. Bonds1

About (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene

(3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene (PubChem CID 57333716) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene.

Molecular Properties

Compound Name(3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene
PubChem CID57333716
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name(3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene
SMILESCC(C)=C[C@H]1C=C(C)[C@H]2CC[C@H](C)[C@@H]3CC=C(C)[C@@H]1[C@@H]32
InChIInChI=1S/C20H30/c1-12(2)10-16-11-15(5)18-8-6-13(3)17-9-7-14(4)19(16)20(17)18/h7,10-11,13,16-20H,6,8-9H2,1-5H3/t13-,16-,17-,18+,19-,20-/m0/s1
InChIKeyKFTGEVGFJUPPJS-YHBMAJSFSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene?
The IUPAC name of (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene (CID 57333716) is (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene.
What is the SMILES notation for (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene?
The canonical SMILES for (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene is CC(C)=C[C@H]1C=C(C)[C@H]2CC[C@H](C)[C@@H]3CC=C(C)[C@@H]1[C@@H]32.
What is the InChIKey of (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene?
The InChIKey is KFTGEVGFJUPPJS-YHBMAJSFSA-N. The full InChI is InChI=1S/C20H30/c1-12(2)10-16-11-15(5)18-8-6-13(3)17-9-7-14(4)19(16)20(17)18/h7,10-11,13,16-20H,6,8-9H2,1-5H3/t13-,16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene?
(3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene has a molecular weight of 270.46 g/mol, XLogP of 5.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS,7S,9aS,9bS)-3,6,9-trimethyl-7-(2-methylprop-1-enyl)-2,3,3a,4,6a,7,9a,9b-octahydro-1H-phenalene is sourced from PubChem (CID 57333716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).