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

C8H10O2 — CID 22214559

IUPAC(4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCC[C@H]2CC=C[C@@H]12
InChIInChI=1S/C8H10O2/c9-8-7-3-1-2-6(7)4-5-10-8/h1,3,6-7H,2,4-5H2/t6-,7-/m1/s1
InChIKeyCCDWWJJQAXMKQY-RNFRBKRXSA-N
MW138.17 g/mol
LogP1.13
Rot. Bonds

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

(4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 22214559) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID22214559
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCC[C@H]2CC=C[C@@H]12
InChIInChI=1S/C8H10O2/c9-8-7-3-1-2-6(7)4-5-10-8/h1,3,6-7H,2,4-5H2/t6-,7-/m1/s1
InChIKeyCCDWWJJQAXMKQY-RNFRBKRXSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
(3aS,7aR)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10953585
cis-8-Oxabicyclo[4.3.0]non-3-en-9-one
CID 11768642
(3aS,7aS)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12234954
3a,4,7,7a-Tetrahydro-2-benzofuran-1(3h)-one
CID 265102
(4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 10374523
ethyl (1S)-cyclohex-3-ene-1-carboxylate
CID 40552901
(3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 53253677
cis-Pent-2-enyl-pentanolide
CID 67243802
6-Methyl-3-oxabicyclo[4.2.0]oct-7-en-2-one
CID 121323679
(3aS,7aR)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-one
CID 15620109
Ethyl 6-methylcyclohex-3-ene-1-carboxylate
CID 21297075

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one (CID 22214559) is (4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one is O=C1OCC[C@H]2CC=C[C@@H]12.
What is the InChIKey of (4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is CCDWWJJQAXMKQY-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H10O2/c9-8-7-3-1-2-6(7)4-5-10-8/h1,3,6-7H,2,4-5H2/t6-,7-/m1/s1.
What are the key properties of (4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one?
(4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 138.17 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4,4a,5,7a-tetrahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 22214559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).