(3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene

C12H20 — CID 10374770

IUPAC(3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene
SMILESC[C@H]1CC[C@@H]2C=CC(C)(C)C[C@H]12
InChIInChI=1S/C12H20/c1-9-4-5-10-6-7-12(2,3)8-11(9)10/h6-7,9-11H,4-5,8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyQSGALVUXZUTYDM-HBNTYKKESA-N
MW164.29 g/mol
LogP3.63
Rot. Bonds

About (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene

(3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene (PubChem CID 10374770) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene.

Molecular Properties

Compound Name(3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene
PubChem CID10374770
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene
SMILESC[C@H]1CC[C@@H]2C=CC(C)(C)C[C@H]12
InChIInChI=1S/C12H20/c1-9-4-5-10-6-7-12(2,3)8-11(9)10/h6-7,9-11H,4-5,8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyQSGALVUXZUTYDM-HBNTYKKESA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.63
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 (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene?
The IUPAC name of (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene (CID 10374770) is (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene.
What is the SMILES notation for (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene?
The canonical SMILES for (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene is C[C@H]1CC[C@@H]2C=CC(C)(C)C[C@H]12.
What is the InChIKey of (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene?
The InChIKey is QSGALVUXZUTYDM-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20/c1-9-4-5-10-6-7-12(2,3)8-11(9)10/h6-7,9-11H,4-5,8H2,1-3H3/t9-,10+,11+/m0/s1.
What are the key properties of (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene?
(3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene has a molecular weight of 164.29 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-3,5,5-trimethyl-1,2,3,3a,4,7a-hexahydroindene is sourced from PubChem (CID 10374770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).