(4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one

C10H14O2 — CID 122228707

IUPAC(4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one
SMILESCC1=CC[C@H]2CC(=O)OC[C@@]12C
InChIInChI=1S/C10H14O2/c1-7-3-4-8-5-9(11)12-6-10(7,8)2/h3,8H,4-6H2,1-2H3/t8-,10-/m0/s1
InChIKeyGNOMLJDPWRVCFX-WPRPVWTQSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds

About (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one

(4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one (PubChem CID 122228707) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one
PubChem CID122228707
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one
SMILESCC1=CC[C@H]2CC(=O)OC[C@@]12C
InChIInChI=1S/C10H14O2/c1-7-3-4-8-5-9(11)12-6-10(7,8)2/h3,8H,4-6H2,1-2H3/t8-,10-/m0/s1
InChIKeyGNOMLJDPWRVCFX-WPRPVWTQSA-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 (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one (CID 122228707) is (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one is CC1=CC[C@H]2CC(=O)OC[C@@]12C.
What is the InChIKey of (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one?
The InChIKey is GNOMLJDPWRVCFX-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-3-4-8-5-9(11)12-6-10(7,8)2/h3,8H,4-6H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one?
(4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[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 (4aS,7aR)-7,7a-dimethyl-1,4,4a,5-tetrahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 122228707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).