(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

C10H5Cl7O — CID 98173881

IUPAC(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
SMILESClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]4O[C@H]4[C@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4+,5-,8-,9-/m0/s1
InChIKeyZXFXBSWRVIQKOD-UJOFMJECSA-N
MW389.32 g/mol
LogP4.45
Rot. Bonds

About (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

(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 (PubChem CID 98173881) has the molecular formula C10H5Cl7O and a molecular weight of 389.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98173881
Molecular FormulaC10H5Cl7O
Molecular Weight389.32 g/mol
Exact Mass385.82
IUPAC Name(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
SMILESClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]4O[C@H]4[C@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4+,5-,8-,9-/m0/s1
InChIKeyZXFXBSWRVIQKOD-UJOFMJECSA-N
XLogP4.45
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene;silver
CID 90332377
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
(1R,2R,3S,4R,6R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 171042392
(4S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 163453952
(1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 101029437
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]4O[C@H]4[C@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (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?
The InChIKey is ZXFXBSWRVIQKOD-UJOFMJECSA-N. The full InChI is InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H/t1-,2+,3+,4+,5-,8-,9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.32 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98173881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).