(1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C10H2Cl8O3 — CID 99951155

IUPAC(1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(Cl)=C(Cl)[C@@]2(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(O)O
InChIInChI=1S/C10H2Cl8O3/c11-1-2(12)6(15)7(16)3(13)4(14)8(17,10(7,20)21)9(6,18)5(1)19/h20-21H/t6-,7-,8-,9+/m0/s1
InChIKeyYYBHXXWZEXYZIP-XSPKLOCKSA-N
MW453.75 g/mol
LogP3.57
Rot. Bonds

About (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 99951155) has the molecular formula C10H2Cl8O3 and a molecular weight of 453.75 g/mol. Its IUPAC name is (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID99951155
Molecular FormulaC10H2Cl8O3
Molecular Weight453.75 g/mol
Exact Mass449.75
IUPAC Name(1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(Cl)=C(Cl)[C@@]2(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(O)O
InChIInChI=1S/C10H2Cl8O3/c11-1-2(12)6(15)7(16)3(13)4(14)8(17,10(7,20)21)9(6,18)5(1)19/h20-21H/t6-,7-,8-,9+/m0/s1
InChIKeyYYBHXXWZEXYZIP-XSPKLOCKSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 99951155) is (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(Cl)=C(Cl)[C@@]2(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(O)O.
What is the InChIKey of (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is YYBHXXWZEXYZIP-XSPKLOCKSA-N. The full InChI is InChI=1S/C10H2Cl8O3/c11-1-2(12)6(15)7(16)3(13)4(14)8(17,10(7,20)21)9(6,18)5(1)19/h20-21H/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 453.75 g/mol, XLogP of 3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 99951155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).