(1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane

C11H12Cl4O2 — CID 10041557

IUPAC(1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1[C@H](Cl)[C@@]3(Cl)[C@@H]2[C@H](Cl)[C@@]13Cl
InChIInChI=1S/C11H12Cl4O2/c1-9(2)16-5-3-7(12)11(15)4(6(5)17-9)8(13)10(3,11)14/h3-8H,1-2H3/t3-,4-,5-,6+,7-,8-,10-,11-/m0/s1
InChIKeyGRXNOVGOCZTHOS-ADFVKROFSA-N
MW318.03 g/mol
LogP2.95
Rot. Bonds

About (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane

(1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane (PubChem CID 10041557) has the molecular formula C11H12Cl4O2 and a molecular weight of 318.03 g/mol. Its IUPAC name is (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane.

Molecular Properties

Compound Name(1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane
PubChem CID10041557
Molecular FormulaC11H12Cl4O2
Molecular Weight318.03 g/mol
Exact Mass315.96
IUPAC Name(1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1[C@H](Cl)[C@@]3(Cl)[C@@H]2[C@H](Cl)[C@@]13Cl
InChIInChI=1S/C11H12Cl4O2/c1-9(2)16-5-3-7(12)11(15)4(6(5)17-9)8(13)10(3,11)14/h3-8H,1-2H3/t3-,4-,5-,6+,7-,8-,10-,11-/m0/s1
InChIKeyGRXNOVGOCZTHOS-ADFVKROFSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.03
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane with MolForge

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Related Compounds

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CID 44573140
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812
(3aR,4S,6R,6aR)-4-chloro-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101076376
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol
CID 167565102
(3aR,4R,6R,6aR)-4-chloro-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 10774585
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol
CID 164935078
(3aS,4S,6R,6aR)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
CID 138741487
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane?
The IUPAC name of (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane (CID 10041557) is (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane.
What is the SMILES notation for (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane?
The canonical SMILES for (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane is CC1(C)O[C@@H]2[C@H](O1)[C@H]1[C@H](Cl)[C@@]3(Cl)[C@@H]2[C@H](Cl)[C@@]13Cl.
What is the InChIKey of (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane?
The InChIKey is GRXNOVGOCZTHOS-ADFVKROFSA-N. The full InChI is InChI=1S/C11H12Cl4O2/c1-9(2)16-5-3-7(12)11(15)4(6(5)17-9)8(13)10(3,11)14/h3-8H,1-2H3/t3-,4-,5-,6+,7-,8-,10-,11-/m0/s1.
What are the key properties of (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane?
(1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane has a molecular weight of 318.03 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,5S,6S,7S,8R)-3,4,5,6-tetrachloro-10,10-dimethyl-9,11-dioxatetracyclo[6.3.0.02,5.04,7]undecane is sourced from PubChem (CID 10041557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).