(3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene

C12H20 — CID 13499934

IUPAC(3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene
SMILESC1C[C@@H]2CC[C@@H]3CCC[C@@H]3[C@@H]2C1
InChIInChI=1S/C12H20/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h9-12H,1-8H2/t9-,10+,11-,12+
InChIKeyLJZWUDZXMJELFJ-BKUVIOGVSA-N
MW164.29 g/mol
LogP3.61
Rot. Bonds

About (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene

(3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene (PubChem CID 13499934) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene.

Molecular Properties

Compound Name(3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene
PubChem CID13499934
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene
SMILESC1C[C@@H]2CC[C@@H]3CCC[C@@H]3[C@@H]2C1
InChIInChI=1S/C12H20/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h9-12H,1-8H2/t9-,10+,11-,12+
InChIKeyLJZWUDZXMJELFJ-BKUVIOGVSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene?
The IUPAC name of (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene (CID 13499934) is (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene.
What is the SMILES notation for (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene?
The canonical SMILES for (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene is C1C[C@@H]2CC[C@@H]3CCC[C@@H]3[C@@H]2C1.
What is the InChIKey of (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene?
The InChIKey is LJZWUDZXMJELFJ-BKUVIOGVSA-N. The full InChI is InChI=1S/C12H20/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h9-12H,1-8H2/t9-,10+,11-,12+.
What are the key properties of (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene?
(3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene has a molecular weight of 164.29 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,8aS,8bR)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydro-as-indacene is sourced from PubChem (CID 13499934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).