(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione

C17H12Cl2O2 — CID 134937240

IUPAC(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione
SMILESO=C1C(=O)[C@]2(Cl)c3ccccc3[C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H12Cl2O2/c18-16-10-3-1-2-4-11(10)17(19,15(21)14(16)20)13-9-6-5-8(7-9)12(13)16/h1-6,8-9,12-13H,7H2/t8-,9+,12+,13-,16-,17+
InChIKeyVGZZRRKPYOCHEU-UYVIHRIZSA-N
MW319.19 g/mol
LogP3.16
Rot. Bonds

About (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione

(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione (PubChem CID 134937240) has the molecular formula C17H12Cl2O2 and a molecular weight of 319.19 g/mol. Its IUPAC name is (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione.

Molecular Properties

Compound Name(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione
PubChem CID134937240
Molecular FormulaC17H12Cl2O2
Molecular Weight319.19 g/mol
Exact Mass318.02
IUPAC Name(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione
SMILESO=C1C(=O)[C@]2(Cl)c3ccccc3[C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H12Cl2O2/c18-16-10-3-1-2-4-11(10)17(19,15(21)14(16)20)13-9-6-5-8(7-9)12(13)16/h1-6,8-9,12-13H,7H2/t8-,9+,12+,13-,16-,17+
InChIKeyVGZZRRKPYOCHEU-UYVIHRIZSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione with MolForge

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Related Compounds

(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98229912
(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one
CID 177416314
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene
CID 169031113
(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one
CID 10978676
8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 13182754
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene
CID 15467172
(1R,2R,6R,7R)-4-(4-chlorophenyl)spiro[3,4-diazatricyclo[5.2.1.02,6]dec-8-ene-5,9'-fluorene]-3-carbonitrile
CID 129431318
(1R,2S,10S,11R)-2-bromotetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraen-9-one
CID 98557730
(2R,4S,5S)-2,4-dichlorobicyclo[3.2.1]oct-6-en-3-one
CID 22489717

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione?
The IUPAC name of (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione (CID 134937240) is (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione.
What is the SMILES notation for (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione?
The canonical SMILES for (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione is O=C1C(=O)[C@]2(Cl)c3ccccc3[C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione?
The InChIKey is VGZZRRKPYOCHEU-UYVIHRIZSA-N. The full InChI is InChI=1S/C17H12Cl2O2/c18-16-10-3-1-2-4-11(10)17(19,15(21)14(16)20)13-9-6-5-8(7-9)12(13)16/h1-6,8-9,12-13H,7H2/t8-,9+,12+,13-,16-,17+.
What are the key properties of (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione?
(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione has a molecular weight of 319.19 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione is sourced from PubChem (CID 134937240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).