(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

C9H10Cl2O4 — CID 12711615

IUPAC(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESO=C1O[C@H](CCl)CC12C[C@H](CCl)OC2=O
InChIInChI=1S/C9H10Cl2O4/c10-3-5-1-9(7(12)14-5)2-6(4-11)15-8(9)13/h5-6H,1-4H2/t5-,6+,9?
InChIKeyHWZHLKQPHKYGQI-SFJPZXRQSA-N
MW253.08 g/mol
LogP1.08
Rot. Bonds2

About (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 12711615) has the molecular formula C9H10Cl2O4 and a molecular weight of 253.08 g/mol. Its IUPAC name is (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID12711615
Molecular FormulaC9H10Cl2O4
Molecular Weight253.08 g/mol
Exact Mass252.00
IUPAC Name(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESO=C1O[C@H](CCl)CC12C[C@H](CCl)OC2=O
InChIInChI=1S/C9H10Cl2O4/c10-3-5-1-9(7(12)14-5)2-6(4-11)15-8(9)13/h5-6H,1-4H2/t5-,6+,9?
InChIKeyHWZHLKQPHKYGQI-SFJPZXRQSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 12711615) is (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is O=C1O[C@H](CCl)CC12C[C@H](CCl)OC2=O.
What is the InChIKey of (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is HWZHLKQPHKYGQI-SFJPZXRQSA-N. The full InChI is InChI=1S/C9H10Cl2O4/c10-3-5-1-9(7(12)14-5)2-6(4-11)15-8(9)13/h5-6H,1-4H2/t5-,6+,9?.
What are the key properties of (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 253.08 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-3,8-bis(chloromethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 12711615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).