(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione

C10H14O2 — CID 2802599

IUPAC(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
SMILESC[C@@]12CCC(=O)[C@]1(C)CCC2=O
InChIInChI=1S/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyRRKLJMXLXFEHEC-UWVGGRQHSA-N
MW166.22 g/mol
LogP1.72
Rot. Bonds

About (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione

(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione (PubChem CID 2802599) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione.

Molecular Properties

Compound Name(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
PubChem CID2802599
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
SMILESC[C@@]12CCC(=O)[C@]1(C)CCC2=O
InChIInChI=1S/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyRRKLJMXLXFEHEC-UWVGGRQHSA-N
XLogP1.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione?
The IUPAC name of (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione (CID 2802599) is (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione.
What is the SMILES notation for (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione?
The canonical SMILES for (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione is C[C@@]12CCC(=O)[C@]1(C)CCC2=O.
What is the InChIKey of (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione?
The InChIKey is RRKLJMXLXFEHEC-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H14O2/c1-9-5-3-8(12)10(9,2)6-4-7(9)11/h3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione?
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione has a molecular weight of 166.22 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione is sourced from PubChem (CID 2802599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).