(4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one

C9H12O2 — CID 10898880

IUPAC(4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC=C1C[C@@H]2COC(=O)C[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-6-2-7-4-9(10)11-5-8(7)3-6/h7-8H,1-5H2/t7-,8+/m0/s1
InChIKeyXGFAKFOZTNJLHL-JGVFFNPUSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds

About (4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one

(4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 10898880) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID10898880
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC=C1C[C@@H]2COC(=O)C[C@@H]2C1
InChIInChI=1S/C9H12O2/c1-6-2-7-4-9(10)11-5-8(7)3-6/h7-8H,1-5H2/t7-,8+/m0/s1
InChIKeyXGFAKFOZTNJLHL-JGVFFNPUSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
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,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one (CID 10898880) is (4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one is C=C1C[C@@H]2COC(=O)C[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is XGFAKFOZTNJLHL-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-2-7-4-9(10)11-5-8(7)3-6/h7-8H,1-5H2/t7-,8+/m0/s1.
What are the key properties of (4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one?
(4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 10898880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).