(1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one

C15H12Cl4O3 — CID 23238996

IUPAC(1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one
SMILESO=C1O[C@@H]2[C@H](O1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C15H12Cl4O3/c16-9-10(17)15(19)8-6-2-1-5(3-4-6)7(8)14(9,18)11-12(15)22-13(20)21-11/h1-2,5-8,11-12H,3-4H2/t5-,6+,7-,8+,11+,12-,14-,15+
InChIKeyMMQYLQOUMNWYFR-OOZOQVOFSA-N
MW382.07 g/mol
LogP4.39
Rot. Bonds

About (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one

(1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one (PubChem CID 23238996) has the molecular formula C15H12Cl4O3 and a molecular weight of 382.07 g/mol. Its IUPAC name is (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one.

Molecular Properties

Compound Name(1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one
PubChem CID23238996
Molecular FormulaC15H12Cl4O3
Molecular Weight382.07 g/mol
Exact Mass379.95
IUPAC Name(1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one
SMILESO=C1O[C@@H]2[C@H](O1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C15H12Cl4O3/c16-9-10(17)15(19)8-6-2-1-5(3-4-6)7(8)14(9,18)11-12(15)22-13(20)21-11/h1-2,5-8,11-12H,3-4H2/t5-,6+,7-,8+,11+,12-,14-,15+
InChIKeyMMQYLQOUMNWYFR-OOZOQVOFSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.07
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3S,6R,7S,8S,9R,10S,11S,12R,13R,14S)-1,8,15,16-tetrachloro-11,12-dideuteriohexacyclo[6.6.2.23,6.210,13.02,7.09,14]icosa-4,15-diene
CID 15351278
(1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 10834985
(4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one
CID 6312852
(2R,6R,8S,12R)-1,7,13,14-tetrachloro-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 98523330
(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230
(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 101159985
2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
CID 15922304
2,6,7-trimethyl-4-oxatricyclo[7.2.2.02,8]tridec-10-ene-3,5-dione
CID 123686463
(1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile
CID 10565095
(2Z,14Z)-17,19-dioxabicyclo[14.3.0]nonadeca-2,14-dien-18-one
CID 23567726
(3aR,12aR)-6,7,8,9,10,12a-hexahydro-3aH-cycloundeca[d][1,3]dioxol-2-one
CID 91561582
1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20624592

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one?
The IUPAC name of (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one (CID 23238996) is (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one.
What is the SMILES notation for (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one?
The canonical SMILES for (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one is O=C1O[C@@H]2[C@H](O1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one?
The InChIKey is MMQYLQOUMNWYFR-OOZOQVOFSA-N. The full InChI is InChI=1S/C15H12Cl4O3/c16-9-10(17)15(19)8-6-2-1-5(3-4-6)7(8)14(9,18)11-12(15)22-13(20)21-11/h1-2,5-8,11-12H,3-4H2/t5-,6+,7-,8+,11+,12-,14-,15+.
What are the key properties of (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one?
(1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one has a molecular weight of 382.07 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R,7S,8R,9R,13S)-1,8,14,15-tetrachloro-10,12-dioxapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14-dien-11-one is sourced from PubChem (CID 23238996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).