(1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C8H7Cl3O6 — CID 24838354

IUPAC(1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESO=C1O[C@H]2[C@H](OC3OC(C(Cl)(Cl)Cl)O[C@@H]32)[C@@H]1O
InChIInChI=1S/C8H7Cl3O6/c9-8(10,11)7-16-4-3-2(15-6(4)17-7)1(12)5(13)14-3/h1-4,6-7,12H/t1-,2+,3-,4+,6?,7?/m0/s1
InChIKeySZZBSNPAGIIYKI-BMJXBHDESA-N
MW305.50 g/mol
LogP0.11
Rot. Bonds

About (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

(1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 24838354) has the molecular formula C8H7Cl3O6 and a molecular weight of 305.50 g/mol. Its IUPAC name is (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID24838354
Molecular FormulaC8H7Cl3O6
Molecular Weight305.50 g/mol
Exact Mass303.93
IUPAC Name(1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESO=C1O[C@H]2[C@H](OC3OC(C(Cl)(Cl)Cl)O[C@@H]32)[C@@H]1O
InChIInChI=1S/C8H7Cl3O6/c9-8(10,11)7-16-4-3-2(15-6(4)17-7)1(12)5(13)14-3/h1-4,6-7,12H/t1-,2+,3-,4+,6?,7?/m0/s1
InChIKeySZZBSNPAGIIYKI-BMJXBHDESA-N
XLogP0.11
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.50
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-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

4-(4-ethylphenyl)-9-hydroxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 118000523
(1R,2R,6R,8S,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11229657
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 42578994
(9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 45039605
(3R,6S,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 71317103
(2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 123134521
(2S,3aR,5R,6R,6aS)-2-(trichloromethyl)-5-[(2S,4S)-2-(trichloromethyl)-1,3-dioxolan-4-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 125036827
(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 46918488
(2S,3R,3aR,6S,6aS)-3,6-dihydroxy-2-propan-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 59762552
(1S)-1-[(2R,3aR,5R,6R,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 7568325
(1S)-1-[(2R,3aR,5S,6R,6aS)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 124838145
9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 78122312

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 24838354) is (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is O=C1O[C@H]2[C@H](OC3OC(C(Cl)(Cl)Cl)O[C@@H]32)[C@@H]1O.
What is the InChIKey of (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is SZZBSNPAGIIYKI-BMJXBHDESA-N. The full InChI is InChI=1S/C8H7Cl3O6/c9-8(10,11)7-16-4-3-2(15-6(4)17-7)1(12)5(13)14-3/h1-4,6-7,12H/t1-,2+,3-,4+,6?,7?/m0/s1.
What are the key properties of (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 305.50 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,9S)-9-hydroxy-4-(trichloromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 24838354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).