(4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

C8H11ClO2 — CID 11084382

IUPAC(4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1C[C@@H]2C[C@H](Cl)C[C@@H]2CO1
InChIInChI=1S/C8H11ClO2/c9-7-1-5-3-8(10)11-4-6(5)2-7/h5-7H,1-4H2/t5-,6+,7-/m0/s1
InChIKeyCGFQDKTWQQVHBC-XVMARJQXSA-N
MW174.63 g/mol
LogP1.57
Rot. Bonds

About (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

(4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 11084382) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID11084382
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name(4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESO=C1C[C@@H]2C[C@H](Cl)C[C@@H]2CO1
InChIInChI=1S/C8H11ClO2/c9-7-1-5-3-8(10)11-4-6(5)2-7/h5-7H,1-4H2/t5-,6+,7-/m0/s1
InChIKeyCGFQDKTWQQVHBC-XVMARJQXSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 11084382) is (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is O=C1C[C@@H]2C[C@H](Cl)C[C@@H]2CO1.
What is the InChIKey of (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is CGFQDKTWQQVHBC-XVMARJQXSA-N. The full InChI is InChI=1S/C8H11ClO2/c9-7-1-5-3-8(10)11-4-6(5)2-7/h5-7H,1-4H2/t5-,6+,7-/m0/s1.
What are the key properties of (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 174.63 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aS)-6-chloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 11084382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).