(1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene

C19H18Cl4O2 — CID 98163475

IUPAC(1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]1c1ccccc12
InChIInChI=1S/C19H18Cl4O2/c1-24-19(25-2)17(22)13-11-7-8-12(10-6-4-3-5-9(10)11)14(13)18(19,23)16(21)15(17)20/h3-6,11-14H,7-8H2,1-2H3/t11-,12-,13+,14+,17-,18+/m1/s1
InChIKeyDALTUKWWYJSZDX-JUFXHULESA-N
MW420.16 g/mol
LogP5.55
Rot. Bonds2

About (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene

(1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene (PubChem CID 98163475) has the molecular formula C19H18Cl4O2 and a molecular weight of 420.16 g/mol. Its IUPAC name is (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene.

Molecular Properties

Compound Name(1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
PubChem CID98163475
Molecular FormulaC19H18Cl4O2
Molecular Weight420.16 g/mol
Exact Mass418.01
IUPAC Name(1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]1c1ccccc12
InChIInChI=1S/C19H18Cl4O2/c1-24-19(25-2)17(22)13-11-7-8-12(10-6-4-3-5-9(10)11)14(13)18(19,23)16(21)15(17)20/h3-6,11-14H,7-8H2,1-2H3/t11-,12-,13+,14+,17-,18+/m1/s1
InChIKeyDALTUKWWYJSZDX-JUFXHULESA-N
XLogP5.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.16
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene with MolForge

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Related Compounds

(1S,2R,3S,6R,7S,8S)-3,4,5,6-tetrachloro-16,16-dimethoxypentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
CID 98555477
3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
CID 90487155
(1R,2S,3R,4R,5S,6S,7R,10S,11R,12R,13S,14S,15R,16S)-7,8,9,10-tetrachloro-25,25-dimethoxy-3,14-dimethylnonacyclo[14.6.1.15,12.17,10.02,15.03,14.04,13.06,11.017,22]pentacosa-8,17,19,21-tetraene
CID 10792793
11,12,13,14-tetrachloro-17,17-dimethoxypentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaene
CID 134122073
(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
CID 102264152
(1R,2S,3S,6S,7S,8R)-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene
CID 124922524
(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98172672
(1R,4R,5S,6R)-5,6-dibromo-1,2,3,4-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98519523
(5S)-tricyclo[4.4.0.02,5]deca-1(10),6,8-triene
CID 68882978
(1S,2S,3S,4S,7R,8S,15S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
CID 13032855
(1R,8S)-11-chlorotricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 130699170
(1S,2S,6R,7S)-1,7,8,9-tetrachloro-10,10-dimethoxy-4-phenyl-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene 3,3-dioxide
CID 134932165

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene?
The IUPAC name of (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene (CID 98163475) is (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene.
What is the SMILES notation for (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene?
The canonical SMILES for (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene is COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]1c1ccccc12.
What is the InChIKey of (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene?
The InChIKey is DALTUKWWYJSZDX-JUFXHULESA-N. The full InChI is InChI=1S/C19H18Cl4O2/c1-24-19(25-2)17(22)13-11-7-8-12(10-6-4-3-5-9(10)11)14(13)18(19,23)16(21)15(17)20/h3-6,11-14H,7-8H2,1-2H3/t11-,12-,13+,14+,17-,18+/m1/s1.
What are the key properties of (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene?
(1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene has a molecular weight of 420.16 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,7S,8S)-3,4,5,6-tetrachloro-17,17-dimethoxypentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene is sourced from PubChem (CID 98163475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).