(3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C28H29N3O5 — CID 10994557

IUPAC(3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)N=[N+]=[N-])[C@H](O)[C@H]2O1
InChIInChI=1S/C28H29N3O5/c1-27(2)35-25-23(32)24(34-26(25)36-27)22(30-31-29)18-33-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-26,32H,18H2,1-2H3/t22-,23-,24+,25+,26+/m0/s1
InChIKeyFCHSYWCHPREWJK-FZPKUJNRSA-N
MW487.56 g/mol
LogP4.91
Rot. Bonds8

About (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 10994557) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID10994557
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name(3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)N=[N+]=[N-])[C@H](O)[C@H]2O1
InChIInChI=1S/C28H29N3O5/c1-27(2)35-25-23(32)24(34-26(25)36-27)22(30-31-29)18-33-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-26,32H,18H2,1-2H3/t22-,23-,24+,25+,26+/m0/s1
InChIKeyFCHSYWCHPREWJK-FZPKUJNRSA-N
XLogP4.91
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 15221396
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391
(3aR,5R,6S,6aR)-6-ethoxy-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 25178586
(3aR,5R,6S,6aR)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102214663
(3aR,5R,6S,6aR)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14135311
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102013121
1-[(3aR,5S,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 71166969
(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10837656
(3aR,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(trityloxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-one
CID 10837621
1-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trityloxyethyl]-3-phenylurea
CID 102319576
6-azido-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 73034005

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 10994557) is (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H]([C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)N=[N+]=[N-])[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is FCHSYWCHPREWJK-FZPKUJNRSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-27(2)35-25-23(32)24(34-26(25)36-27)22(30-31-29)18-33-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-26,32H,18H2,1-2H3/t22-,23-,24+,25+,26+/m0/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 487.56 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(1S)-1-azido-2-trityloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 10994557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).