2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile

C29H29NO4 — CID 10939401

IUPAC2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2CC#N
InChIInChI=1S/C29H29NO4/c1-28(2)33-26-24(18-19-30)32-25(27(26)34-28)20-31-29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-27H,18,20H2,1-2H3/t24-,25+,26-,27+/m0/s1
InChIKeyGWNPSTSZTQOLFT-YYGZZXRFSA-N
MW455.55 g/mol
LogP5.20
Rot. Bonds7

About 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile

2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile (PubChem CID 10939401) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile
PubChem CID10939401
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2CC#N
InChIInChI=1S/C29H29NO4/c1-28(2)33-26-24(18-19-30)32-25(27(26)34-28)20-31-29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-27H,18,20H2,1-2H3/t24-,25+,26-,27+/m0/s1
InChIKeyGWNPSTSZTQOLFT-YYGZZXRFSA-N
XLogP5.20
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile?
The IUPAC name of 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile (CID 10939401) is 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile.
What is the SMILES notation for 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile?
The canonical SMILES for 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2CC#N.
What is the InChIKey of 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile?
The InChIKey is GWNPSTSZTQOLFT-YYGZZXRFSA-N. The full InChI is InChI=1S/C29H29NO4/c1-28(2)33-26-24(18-19-30)32-25(27(26)34-28)20-31-29(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-27H,18,20H2,1-2H3/t24-,25+,26-,27+/m0/s1.
What are the key properties of 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile?
2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile has a molecular weight of 455.55 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile is sourced from PubChem (CID 10939401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).