[(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate

C17H23NO9S — CID 122699285

IUPAC[(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](O)(NC(C)=O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C17H23NO9S/c1-10(19)18-17(20)13-12(25-16(23-2)14(17)27-28(3,21)22)9-24-15(26-13)11-7-5-4-6-8-11/h4-8,12-16,20H,9H2,1-3H3,(H,18,19)/t12-,13-,14-,15?,16+,17-/m1/s1
InChIKeyPQNCPEZGPIMUOR-JYMAHSKQSA-N
MW417.44 g/mol
LogP-0.36
Rot. Bonds5

About [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate

[(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate (PubChem CID 122699285) has the molecular formula C17H23NO9S and a molecular weight of 417.44 g/mol. Its IUPAC name is [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
PubChem CID122699285
Molecular FormulaC17H23NO9S
Molecular Weight417.44 g/mol
Exact Mass417.11
IUPAC Name[(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](O)(NC(C)=O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C17H23NO9S/c1-10(19)18-17(20)13-12(25-16(23-2)14(17)27-28(3,21)22)9-24-15(26-13)11-7-5-4-6-8-11/h4-8,12-16,20H,9H2,1-3H3,(H,18,19)/t12-,13-,14-,15?,16+,17-/m1/s1
InChIKeyPQNCPEZGPIMUOR-JYMAHSKQSA-N
XLogP-0.36
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate with MolForge

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Related Compounds

[(2S,4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 71489983
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]
CID 11267893
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
CID 51063376
[(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 10072094
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(4aR,6R,7S,8aR)-8,8-difluoro-6-methoxy-2-phenyl-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 14864651
S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
CID 51055972

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
The IUPAC name of [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate (CID 122699285) is [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate.
What is the SMILES notation for [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
The canonical SMILES for [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](O)(NC(C)=O)[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
The InChIKey is PQNCPEZGPIMUOR-JYMAHSKQSA-N. The full InChI is InChI=1S/C17H23NO9S/c1-10(19)18-17(20)13-12(25-16(23-2)14(17)27-28(3,21)22)9-24-15(26-13)11-7-5-4-6-8-11/h4-8,12-16,20H,9H2,1-3H3,(H,18,19)/t12-,13-,14-,15?,16+,17-/m1/s1.
What are the key properties of [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
[(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate has a molecular weight of 417.44 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate is sourced from PubChem (CID 122699285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).