(1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol

C12H8Cl6O2 — CID 98457772

IUPAC(1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol
SMILESOC1[C@@H]2[C@@H]3O[C@@H]3[C@@H]1[C@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H8Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-7,19H/t1-,2-,3-,4+,5?,6+,7-,10+,11+/m1/s1
InChIKeyVRHKKHANKOOSAH-FVVBABMKSA-N
MW396.91 g/mol
LogP3.45
Rot. Bonds

About (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol

(1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol (PubChem CID 98457772) has the molecular formula C12H8Cl6O2 and a molecular weight of 396.91 g/mol. Its IUPAC name is (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol.

Molecular Properties

Compound Name(1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol
PubChem CID98457772
Molecular FormulaC12H8Cl6O2
Molecular Weight396.91 g/mol
Exact Mass393.87
IUPAC Name(1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol
SMILESOC1[C@@H]2[C@@H]3O[C@@H]3[C@@H]1[C@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H8Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-7,19H/t1-,2-,3-,4+,5?,6+,7-,10+,11+/m1/s1
InChIKeyVRHKKHANKOOSAH-FVVBABMKSA-N
XLogP3.45
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol with MolForge

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Related Compounds

(9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-one
CID 71749675
(1S,2R,3R,5R,6R,7S,8S)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 98173881
(2S,3R,5R,7R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 91747989
(3S)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 2762731
(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
CID 124918226
3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene;silver
CID 90332377
(1S,2S,3S,5S,6R,7S)-1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 121493397
(1R,2R,3S,4S,6S,7S)-1,4,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]dec-8-en-3-ol
CID 56842305
1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol
CID 548783
(1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 100972507
(1R,2S,3R,5R,7R,8S)-1,8,9,10,11,11-hexachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
CID 102268247
3,4,5,6,15,15-hexachloro-11-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 44723718

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol?
The IUPAC name of (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol (CID 98457772) is (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol.
What is the SMILES notation for (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol?
The canonical SMILES for (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol is OC1[C@@H]2[C@@H]3O[C@@H]3[C@@H]1[C@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol?
The InChIKey is VRHKKHANKOOSAH-FVVBABMKSA-N. The full InChI is InChI=1S/C12H8Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-7,19H/t1-,2-,3-,4+,5?,6+,7-,10+,11+/m1/s1.
What are the key properties of (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol?
(1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol has a molecular weight of 396.91 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol is sourced from PubChem (CID 98457772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).