(6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one

C8H8Cl2O4 — CID 706395

IUPAC(6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=C(Cl)C(=O)[C@H](Cl)C12OCCO2
InChIInChI=1S/C8H8Cl2O4/c1-12-7-4(9)5(11)6(10)8(7)13-2-3-14-8/h6H,2-3H2,1H3/t6-/m0/s1
InChIKeyFDYYLKDOEKXSIQ-LURJTMIESA-N
MW239.05 g/mol
LogP1.02
Rot. Bonds1

About (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one

(6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 706395) has the molecular formula C8H8Cl2O4 and a molecular weight of 239.05 g/mol. Its IUPAC name is (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name(6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
PubChem CID706395
Molecular FormulaC8H8Cl2O4
Molecular Weight239.05 g/mol
Exact Mass237.98
IUPAC Name(6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
SMILESCOC1=C(Cl)C(=O)[C@H](Cl)C12OCCO2
InChIInChI=1S/C8H8Cl2O4/c1-12-7-4(9)5(11)6(10)8(7)13-2-3-14-8/h6H,2-3H2,1H3/t6-/m0/s1
InChIKeyFDYYLKDOEKXSIQ-LURJTMIESA-N
XLogP1.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.05
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ST4070890
CID 3811224
6-(2-Hydroxyethyloxy)-9-chloro-1,4-dioxaspiro-[4.4]non-6-en-8-one
CID 15549818
2,5-Dichloro-3,4,4-trimethoxycyclopent-2-en-1-one
CID 129756044
1,3-Dichloro-4-methoxy-6,9-dioxaspiro[4.4]non-3-en-2-one
CID 3589385
Iebntxbzkscrsi-uhfffaoysa-
CID 10857223
Lfxmygvenkxlqq-uhfffaoysa-
CID 15306798
(6R)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 706394
(6S)-6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 706467
(6R)-6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 706468
8-Chloro-9-prop-2-enoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 15315373
6,8-Dichloro-9-prop-2-enoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 15315374
8-Chloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one
CID 15383054

Frequently Asked Questions

What is the IUPAC name of (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one (CID 706395) is (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one is COC1=C(Cl)C(=O)[C@H](Cl)C12OCCO2.
What is the InChIKey of (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is FDYYLKDOEKXSIQ-LURJTMIESA-N. The full InChI is InChI=1S/C8H8Cl2O4/c1-12-7-4(9)5(11)6(10)8(7)13-2-3-14-8/h6H,2-3H2,1H3/t6-/m0/s1.
What are the key properties of (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one?
(6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 239.05 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6,8-dichloro-9-methoxy-1,4-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 706395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).