(1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene

C20H30 — CID 57333715

IUPAC(1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene
SMILESCC(C)=C[C@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@]23CCC(C)=C[C@@H]13
InChIInChI=1S/C20H30/c1-13(2)10-17-12-15(4)18-7-6-16(5)20(18)9-8-14(3)11-19(17)20/h10-12,16-19H,6-9H2,1-5H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyGTRREZWKDFADOO-HVTWWXFQSA-N
MW270.46 g/mol
LogP5.92
Rot. Bonds1

About (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene

(1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene (PubChem CID 57333715) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene.

Molecular Properties

Compound Name(1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene
PubChem CID57333715
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name(1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene
SMILESCC(C)=C[C@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@]23CCC(C)=C[C@@H]13
InChIInChI=1S/C20H30/c1-13(2)10-17-12-15(4)18-7-6-16(5)20(18)9-8-14(3)11-19(17)20/h10-12,16-19H,6-9H2,1-5H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyGTRREZWKDFADOO-HVTWWXFQSA-N
XLogP5.92
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 ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene?
The IUPAC name of (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene (CID 57333715) is (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene.
What is the SMILES notation for (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene?
The canonical SMILES for (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene is CC(C)=C[C@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@]23CCC(C)=C[C@@H]13.
What is the InChIKey of (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene?
The InChIKey is GTRREZWKDFADOO-HVTWWXFQSA-N. The full InChI is InChI=1S/C20H30/c1-13(2)10-17-12-15(4)18-7-6-16(5)20(18)9-8-14(3)11-19(17)20/h10-12,16-19H,6-9H2,1-5H3/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene?
(1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene has a molecular weight of 270.46 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6S,6aR,10aR)-1,4,8-trimethyl-6-(2-methylprop-1-enyl)-1,2,3,3a,6,6a,9,10-octahydrocyclopenta[j]naphthalene is sourced from PubChem (CID 57333715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).