(3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one

C36H29ClO4 — CID 154707848

IUPAC(3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2C=C(C#Cc3cccc(Cl)c3)C(=O)[C@@]2(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C36H29ClO4/c1-34(2)40-32-24-27(22-21-26-13-12-20-31(37)23-26)33(38)35(32,41-34)25-39-36(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-20,23-24,32H,25H2,1-2H3/t32-,35-/m0/s1
InChIKeyZDBKAUQMZVSVTR-SHUZPENHSA-N
MW561.08 g/mol
LogP7.10
Rot. Bonds6

About (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one

(3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one (PubChem CID 154707848) has the molecular formula C36H29ClO4 and a molecular weight of 561.08 g/mol. Its IUPAC name is (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one
PubChem CID154707848
Molecular FormulaC36H29ClO4
Molecular Weight561.08 g/mol
Exact Mass560.18
IUPAC Name(3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2C=C(C#Cc3cccc(Cl)c3)C(=O)[C@@]2(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C36H29ClO4/c1-34(2)40-32-24-27(22-21-26-13-12-20-31(37)23-26)33(38)35(32,41-34)25-39-36(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-20,23-24,32H,25H2,1-2H3/t32-,35-/m0/s1
InChIKeyZDBKAUQMZVSVTR-SHUZPENHSA-N
XLogP7.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one (CID 154707848) is (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@H]2C=C(C#Cc3cccc(Cl)c3)C(=O)[C@@]2(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one?
The InChIKey is ZDBKAUQMZVSVTR-SHUZPENHSA-N. The full InChI is InChI=1S/C36H29ClO4/c1-34(2)40-32-24-27(22-21-26-13-12-20-31(37)23-26)33(38)35(32,41-34)25-39-36(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-20,23-24,32H,25H2,1-2H3/t32-,35-/m0/s1.
What are the key properties of (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one?
(3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one has a molecular weight of 561.08 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 154707848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).