(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione

C10H12Cl2O4 — CID 102182327

IUPAC(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione
SMILESCC(C)(C)[C@@H]1OC(=O)[C@]2(CC(=O)C2(Cl)Cl)O1
InChIInChI=1S/C10H12Cl2O4/c1-8(2,3)7-15-6(14)9(16-7)4-5(13)10(9,11)12/h7H,4H2,1-3H3/t7-,9+/m1/s1
InChIKeyIKQPOJLXSVTSFR-APPZFPTMSA-N
MW267.11 g/mol
LogP1.82
Rot. Bonds

About (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione

(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione (PubChem CID 102182327) has the molecular formula C10H12Cl2O4 and a molecular weight of 267.11 g/mol. Its IUPAC name is (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione.

Molecular Properties

Compound Name(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione
PubChem CID102182327
Molecular FormulaC10H12Cl2O4
Molecular Weight267.11 g/mol
Exact Mass266.01
IUPAC Name(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione
SMILESCC(C)(C)[C@@H]1OC(=O)[C@]2(CC(=O)C2(Cl)Cl)O1
InChIInChI=1S/C10H12Cl2O4/c1-8(2,3)7-15-6(14)9(16-7)4-5(13)10(9,11)12/h7H,4H2,1-3H3/t7-,9+/m1/s1
InChIKeyIKQPOJLXSVTSFR-APPZFPTMSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-tert-butyl-6,6-dimethyl-1,3-dioxan-4-one
CID 14114159
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 10608514
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
CID 11770048
(2R,3R,4R,6R)-6-tert-butyl-2,4-dimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362395
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(3S,4S)-4-tert-butyl-3-chloro-3-methyloxetan-2-one
CID 10654873
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
CID 101465854
(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one
CID 10542245
2-[(2S,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5-oxo-1,3-dioxolan-4-yl]-N,N-dimethylacetamide
CID 10615262

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione?
The IUPAC name of (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione (CID 102182327) is (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione.
What is the SMILES notation for (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione?
The canonical SMILES for (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione is CC(C)(C)[C@@H]1OC(=O)[C@]2(CC(=O)C2(Cl)Cl)O1.
What is the InChIKey of (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione?
The InChIKey is IKQPOJLXSVTSFR-APPZFPTMSA-N. The full InChI is InChI=1S/C10H12Cl2O4/c1-8(2,3)7-15-6(14)9(16-7)4-5(13)10(9,11)12/h7H,4H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione?
(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione has a molecular weight of 267.11 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione is sourced from PubChem (CID 102182327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).