(2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C11H18O2 — CID 95565423

IUPAC(2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCO[C@H]1[C@@H]2C[C@@H](C)C(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C11H18O2/c1-6-4-9-8(10(6)12)5-7(2)11(9)13-3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-,11-/m1/s1
InChIKeyLJOZGZCCXBBJQX-WNPHYYBUSA-N
MW182.26 g/mol
LogP1.88
Rot. Bonds1

About (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 95565423) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID95565423
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCO[C@H]1[C@@H]2C[C@@H](C)C(=O)[C@@H]2C[C@@H]1C
InChIInChI=1S/C11H18O2/c1-6-4-9-8(10(6)12)5-7(2)11(9)13-3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-,11-/m1/s1
InChIKeyLJOZGZCCXBBJQX-WNPHYYBUSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 95565423) is (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CO[C@H]1[C@@H]2C[C@@H](C)C(=O)[C@@H]2C[C@@H]1C.
What is the InChIKey of (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is LJOZGZCCXBBJQX-WNPHYYBUSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-4-9-8(10(6)12)5-7(2)11(9)13-3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-,11-/m1/s1.
What are the key properties of (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 182.26 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 95565423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).