(3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane

C39H62N6O8Si2 — CID 160766996

IUPAC(3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COCc2ccccc2)[C@H]1N=[N+]=[N-].CC1(C)OC2[C@H](O[C@H](COCc3ccccc3)[C@@H]2N=[N+]=[N-])O1
InChIInChI=1S/C24H43N3O4Si2.C15H19N3O4/c1-23(2,3)32(7,8)30-21-20(26-27-25)19(17-28-16-18-14-12-11-13-15-18)29-22(21)31-33(9,10)24(4,5)6;1-15(2)21-13-12(17-18-16)11(20-14(13)22-15)9-19-8-10-6-4-3-5-7-10/h11-15,19-22H,16-17H2,1-10H3;3-7,11-14H,8-9H2,1-2H3/t19-,20-,21?,22+;11-,12+,13?,14-/m11/s1
InChIKeyRYUQJEZWXCXOMV-PDZJSJSXSA-N
MW799.13 g/mol
LogP9.78
Rot. Bonds14

About (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane

(3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 160766996) has the molecular formula C39H62N6O8Si2 and a molecular weight of 799.13 g/mol. Its IUPAC name is (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name(3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID160766996
Molecular FormulaC39H62N6O8Si2
Molecular Weight799.13 g/mol
Exact Mass798.42
IUPAC Name(3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COCc2ccccc2)[C@H]1N=[N+]=[N-].CC1(C)OC2[C@H](O[C@H](COCc3ccccc3)[C@@H]2N=[N+]=[N-])O1
InChIInChI=1S/C24H43N3O4Si2.C15H19N3O4/c1-23(2,3)32(7,8)30-21-20(26-27-25)19(17-28-16-18-14-12-11-13-15-18)29-22(21)31-33(9,10)24(4,5)6;1-15(2)21-13-12(17-18-16)11(20-14(13)22-15)9-19-8-10-6-4-3-5-7-10/h11-15,19-22H,16-17H2,1-10H3;3-7,11-14H,8-9H2,1-2H3/t19-,20-,21?,22+;11-,12+,13?,14-/m11/s1
InChIKeyRYUQJEZWXCXOMV-PDZJSJSXSA-N
XLogP9.78
TPSA171.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.13
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

methyl (3aR,5S,6S,7S,7aR)-6-[(2R,3R,4R,5S,6R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 102243499
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
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
(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 102322669
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane
CID 15606027
methyl (2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11400280
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 134864882
(3aS,4S,7aR)-4-[(2S,3R,4S,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 11319594
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178
(3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene
CID 12016260
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11104722

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane (CID 160766996) is (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COCc2ccccc2)[C@H]1N=[N+]=[N-].CC1(C)OC2[C@H](O[C@H](COCc3ccccc3)[C@@H]2N=[N+]=[N-])O1.
What is the InChIKey of (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is RYUQJEZWXCXOMV-PDZJSJSXSA-N. The full InChI is InChI=1S/C24H43N3O4Si2.C15H19N3O4/c1-23(2,3)32(7,8)30-21-20(26-27-25)19(17-28-16-18-14-12-11-13-15-18)29-22(21)31-33(9,10)24(4,5)6;1-15(2)21-13-12(17-18-16)11(20-14(13)22-15)9-19-8-10-6-4-3-5-7-10/h11-15,19-22H,16-17H2,1-10H3;3-7,11-14H,8-9H2,1-2H3/t19-,20-,21?,22+;11-,12+,13?,14-/m11/s1.
What are the key properties of (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane?
(3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 799.13 g/mol, XLogP of 9.78, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 160766996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).