(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one

C12H18O — CID 11137697

IUPAC(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one
SMILESCC1=C(C)[C@@H]2CC(C)(C)C[C@@H]2C1=O
InChIInChI=1S/C12H18O/c1-7-8(2)11(13)10-6-12(3,4)5-9(7)10/h9-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyBKUUBQXZRFAZME-UWVGGRQHSA-N
MW178.27 g/mol
LogP2.96
Rot. Bonds

About (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one

(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one (PubChem CID 11137697) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one
PubChem CID11137697
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one
SMILESCC1=C(C)[C@@H]2CC(C)(C)C[C@@H]2C1=O
InChIInChI=1S/C12H18O/c1-7-8(2)11(13)10-6-12(3,4)5-9(7)10/h9-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyBKUUBQXZRFAZME-UWVGGRQHSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one (CID 11137697) is (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one is CC1=C(C)[C@@H]2CC(C)(C)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one?
The InChIKey is BKUUBQXZRFAZME-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O/c1-7-8(2)11(13)10-6-12(3,4)5-9(7)10/h9-10H,5-6H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one?
(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one has a molecular weight of 178.27 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 11137697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).