(3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C27H27ClO4 — CID 10884871

IUPAC(3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(Cl)[C@@H]2O1
InChIInChI=1S/C27H27ClO4/c1-26(2)31-23-22(30-25(28)24(23)32-26)18-29-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25H,18H2,1-2H3/t22-,23-,24-,25?/m1/s1
InChIKeyLILNEEJXZRXLFJ-AWYPOSSQSA-N
MW450.96 g/mol
LogP5.48
Rot. Bonds6

About (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 10884871) has the molecular formula C27H27ClO4 and a molecular weight of 450.96 g/mol. Its IUPAC name is (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID10884871
Molecular FormulaC27H27ClO4
Molecular Weight450.96 g/mol
Exact Mass450.16
IUPAC Name(3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCC1(C)O[C@@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(Cl)[C@@H]2O1
InChIInChI=1S/C27H27ClO4/c1-26(2)31-23-22(30-25(28)24(23)32-26)18-29-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25H,18H2,1-2H3/t22-,23-,24-,25?/m1/s1
InChIKeyLILNEEJXZRXLFJ-AWYPOSSQSA-N
XLogP5.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.96
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 10884871) is (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CC1(C)O[C@@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(Cl)[C@@H]2O1.
What is the InChIKey of (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is LILNEEJXZRXLFJ-AWYPOSSQSA-N. The full InChI is InChI=1S/C27H27ClO4/c1-26(2)31-23-22(30-25(28)24(23)32-26)18-29-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25H,18H2,1-2H3/t22-,23-,24-,25?/m1/s1.
What are the key properties of (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 450.96 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-4-chloro-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 10884871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).