(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one

C10H14O2 — CID 11094994

IUPAC(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCC1=C2COC(=O)[C@H](C)[C@H]2CC1
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyYOOGDQUSAKDEKI-HTQZYQBOSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds

About (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one

(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 11094994) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID11094994
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESCC1=C2COC(=O)[C@H](C)[C@H]2CC1
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyYOOGDQUSAKDEKI-HTQZYQBOSA-N
XLogP1.91
TPSA26.30 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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one (CID 11094994) is (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one is CC1=C2COC(=O)[C@H](C)[C@H]2CC1.
What is the InChIKey of (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is YOOGDQUSAKDEKI-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one?
(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 11094994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).