[(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane

C27H45N3O6SSi — CID 101385422

IUPAC[(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane
SMILESCOC1(C)O[C@H]2[C@H](OC1(C)OC)[C@@H](Sc1ccccc1)C(N=[N+]=[N-])O[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H45N3O6SSi/c1-17(2)38(18(3)4,19(5)6)33-16-21-22-23(36-27(8,32-10)26(7,31-9)35-22)24(25(34-21)29-30-28)37-20-14-12-11-13-15-20/h11-15,17-19,21-25H,16H2,1-10H3/t21-,22-,23+,24-,25?,26?,27?/m1/s1
InChIKeyGVJCGZFRFZPSPX-SYOJNQDBSA-N
MW567.83 g/mol
LogP6.88
Rot. Bonds11

About [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane

[(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane (PubChem CID 101385422) has the molecular formula C27H45N3O6SSi and a molecular weight of 567.83 g/mol. Its IUPAC name is [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane
PubChem CID101385422
Molecular FormulaC27H45N3O6SSi
Molecular Weight567.83 g/mol
Exact Mass567.28
IUPAC Name[(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane
SMILESCOC1(C)O[C@H]2[C@H](OC1(C)OC)[C@@H](Sc1ccccc1)C(N=[N+]=[N-])O[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H45N3O6SSi/c1-17(2)38(18(3)4,19(5)6)33-16-21-22-23(36-27(8,32-10)26(7,31-9)35-22)24(25(34-21)29-30-28)37-20-14-12-11-13-15-20/h11-15,17-19,21-25H,16H2,1-10H3/t21-,22-,23+,24-,25?,26?,27?/m1/s1
InChIKeyGVJCGZFRFZPSPX-SYOJNQDBSA-N
XLogP6.88
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.83
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane?
The IUPAC name of [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane (CID 101385422) is [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane?
The canonical SMILES for [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane is COC1(C)O[C@H]2[C@H](OC1(C)OC)[C@@H](Sc1ccccc1)C(N=[N+]=[N-])O[C@@H]2CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane?
The InChIKey is GVJCGZFRFZPSPX-SYOJNQDBSA-N. The full InChI is InChI=1S/C27H45N3O6SSi/c1-17(2)38(18(3)4,19(5)6)33-16-21-22-23(36-27(8,32-10)26(7,31-9)35-22)24(25(34-21)29-30-28)37-20-14-12-11-13-15-20/h11-15,17-19,21-25H,16H2,1-10H3/t21-,22-,23+,24-,25?,26?,27?/m1/s1.
What are the key properties of [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane?
[(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane has a molecular weight of 567.83 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,8R,8aS)-7-azido-2,3-dimethoxy-2,3-dimethyl-8-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 101385422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).