[(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]methanol

C18H25N3O6S — CID 101385425

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]methanol
SMILESCOC1(C)O[C@H]2[C@H](OC1(C)OC)[C@@H](Sc1ccccc1)C(N=[N+]=[N-])O[C@@H]2CO
InChIInChI=1S/C18H25N3O6S/c1-17(23-3)18(2,24-4)27-14-13(26-17)12(10-22)25-16(20-21-19)15(14)28-11-8-6-5-7-9-11/h5-9,12-16,22H,10H2,1-4H3/t12-,13-,14+,15-,16?,17?,18?/m1/s1
InChIKeyQCIJOQVVQPSPNT-LDXWETMUSA-N
MW411.48 g/mol
LogP2.68
Rot. Bonds6

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]methanol

[(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]methanol (PubChem CID 101385425) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 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]methanol.

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]methanol
PubChem CID101385425
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
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]methanol
SMILESCOC1(C)O[C@H]2[C@H](OC1(C)OC)[C@@H](Sc1ccccc1)C(N=[N+]=[N-])O[C@@H]2CO
InChIInChI=1S/C18H25N3O6S/c1-17(23-3)18(2,24-4)27-14-13(26-17)12(10-22)25-16(20-21-19)15(14)28-11-8-6-5-7-9-11/h5-9,12-16,22H,10H2,1-4H3/t12-,13-,14+,15-,16?,17?,18?/m1/s1
InChIKeyQCIJOQVVQPSPNT-LDXWETMUSA-N
XLogP2.68
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(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]methanol with MolForge

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Related Compounds

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CID 11645536
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CID 20677818
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CID 20677822
CID 20677822

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]methanol?
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]methanol (CID 101385425) 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]methanol.
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]methanol?
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]methanol is COC1(C)O[C@H]2[C@H](OC1(C)OC)[C@@H](Sc1ccccc1)C(N=[N+]=[N-])O[C@@H]2CO.
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]methanol?
The InChIKey is QCIJOQVVQPSPNT-LDXWETMUSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-17(23-3)18(2,24-4)27-14-13(26-17)12(10-22)25-16(20-21-19)15(14)28-11-8-6-5-7-9-11/h5-9,12-16,22H,10H2,1-4H3/t12-,13-,14+,15-,16?,17?,18?/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]methanol?
[(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]methanol has a molecular weight of 411.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 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]methanol is sourced from PubChem (CID 101385425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).