(3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one

C10H15ClO2 — CID 13466804

IUPAC(3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
SMILESO=C1O[C@@H]2CCCCCC[C@@H]2[C@H]1Cl
InChIInChI=1S/C10H15ClO2/c11-9-7-5-3-1-2-4-6-8(7)13-10(9)12/h7-9H,1-6H2/t7-,8+,9+/m0/s1
InChIKeyIRSQCILLDVWEKT-DJLDLDEBSA-N
MW202.68 g/mol
LogP2.49
Rot. Bonds

About (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one

(3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one (PubChem CID 13466804) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
PubChem CID13466804
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name(3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
SMILESO=C1O[C@@H]2CCCCCC[C@@H]2[C@H]1Cl
InChIInChI=1S/C10H15ClO2/c11-9-7-5-3-1-2-4-6-8(7)13-10(9)12/h7-9H,1-6H2/t7-,8+,9+/m0/s1
InChIKeyIRSQCILLDVWEKT-DJLDLDEBSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.49
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 (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one?
The IUPAC name of (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one (CID 13466804) is (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one?
The canonical SMILES for (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one is O=C1O[C@@H]2CCCCCC[C@@H]2[C@H]1Cl.
What is the InChIKey of (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one?
The InChIKey is IRSQCILLDVWEKT-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H15ClO2/c11-9-7-5-3-1-2-4-6-8(7)13-10(9)12/h7-9H,1-6H2/t7-,8+,9+/m0/s1.
What are the key properties of (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one?
(3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one has a molecular weight of 202.68 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one is sourced from PubChem (CID 13466804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).