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

C8H10O2 — CID 10374523

IUPAC(4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1C[C@H]2C=CC[C@H]2CO1
InChIInChI=1S/C8H10O2/c9-8-4-6-2-1-3-7(6)5-10-8/h1-2,6-7H,3-5H2/t6-,7+/m1/s1
InChIKeyXWUJYVQJJQIPOS-RQJHMYQMSA-N
MW138.17 g/mol
LogP1.13
Rot. Bonds

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

(4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 10374523) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID10374523
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1C[C@H]2C=CC[C@H]2CO1
InChIInChI=1S/C8H10O2/c9-8-4-6-2-1-3-7(6)5-10-8/h1-2,6-7H,3-5H2/t6-,7+/m1/s1
InChIKeyXWUJYVQJJQIPOS-RQJHMYQMSA-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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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one (CID 10374523) is (4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is O=C1C[C@H]2C=CC[C@H]2CO1.
What is the InChIKey of (4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is XWUJYVQJJQIPOS-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H10O2/c9-8-4-6-2-1-3-7(6)5-10-8/h1-2,6-7H,3-5H2/t6-,7+/m1/s1.
What are the key properties of (4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one?
(4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-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 (4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 10374523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).