(3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol

C36H24Cl4O3 — CID 99656591

IUPAC(3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol
SMILESC[C@]1(O)C(c2ccccc2)=C(c2ccccc2)[C@@]2(c3ccccc3)Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O[C@]12c1ccccc1
InChIInChI=1S/C36H24Cl4O3/c1-34(41)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)35(24-18-10-4-11-19-24)36(34,25-20-12-5-13-21-25)43-33-31(40)29(38)28(37)30(39)32(33)42-35/h2-21,41H,1H3/t34-,35+,36+/m0/s1
InChIKeyIRRUHGCVYLMGFD-LIVOIKKVSA-N
MW646.40 g/mol
LogP10.24
Rot. Bonds4

About (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol

(3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol (PubChem CID 99656591) has the molecular formula C36H24Cl4O3 and a molecular weight of 646.40 g/mol. Its IUPAC name is (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol.

Molecular Properties

Compound Name(3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol
PubChem CID99656591
Molecular FormulaC36H24Cl4O3
Molecular Weight646.40 g/mol
Exact Mass644.05
IUPAC Name(3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol
SMILESC[C@]1(O)C(c2ccccc2)=C(c2ccccc2)[C@@]2(c3ccccc3)Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O[C@]12c1ccccc1
InChIInChI=1S/C36H24Cl4O3/c1-34(41)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)35(24-18-10-4-11-19-24)36(34,25-20-12-5-13-21-25)43-33-31(40)29(38)28(37)30(39)32(33)42-35/h2-21,41H,1H3/t34-,35+,36+/m0/s1
InChIKeyIRRUHGCVYLMGFD-LIVOIKKVSA-N
XLogP10.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.40
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol with MolForge

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Related Compounds

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CID 132532149
5-hydroxy-3,5-dimethyl-4-phenylfuran-2-one
CID 15647321
4,4,5,5-tetraphenyl-1,3-dioxolan-2-one
CID 86177862
2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane
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4-hydroxy-2-methyl-3,4-diphenylcyclobut-2-en-1-one
CID 10444794
4,4-dimethyl-3,5,5-triphenyl-1,2-oxazole
CID 125114444
N,N-dimethyl-1,2,3-triphenylcycloprop-2-en-1-amine
CID 616519
5-methoxy-2,3,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-1-one
CID 100983529
(5Z)-5-[iodo(phenyl)methylidene]-2-methyl-2,3,4-triphenylfuran
CID 11191718
2-hydroxy-3,4,5,5-tetraphenyloxaborole
CID 171341449
1-[(2R)-3,3-dimethyl-2-phenyloxiran-2-yl]cyclohexan-1-ol
CID 134894646

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol?
The IUPAC name of (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol (CID 99656591) is (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol.
What is the SMILES notation for (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol?
The canonical SMILES for (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol is C[C@]1(O)C(c2ccccc2)=C(c2ccccc2)[C@@]2(c3ccccc3)Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O[C@]12c1ccccc1.
What is the InChIKey of (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol?
The InChIKey is IRRUHGCVYLMGFD-LIVOIKKVSA-N. The full InChI is InChI=1S/C36H24Cl4O3/c1-34(41)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)35(24-18-10-4-11-19-24)36(34,25-20-12-5-13-21-25)43-33-31(40)29(38)28(37)30(39)32(33)42-35/h2-21,41H,1H3/t34-,35+,36+/m0/s1.
What are the key properties of (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol?
(3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol has a molecular weight of 646.40 g/mol, XLogP of 10.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9aR)-5,6,7,8-tetrachloro-3-methyl-1,2,3a,9a-tetraphenylcyclopenta[b][1,4]benzodioxin-3-ol is sourced from PubChem (CID 99656591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).