methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C21H23NO6S — CID 162412362

IUPACmethyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCOC(=O)NC1C(O)[C@@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C21H23NO6S/c1-25-21(24)22-16-17(23)18-15(27-20(16)29-14-10-6-3-7-11-14)12-26-19(28-18)13-8-4-2-5-9-13/h2-11,15-20,23H,12H2,1H3,(H,22,24)/t15?,16?,17?,18-,19?,20+/m1/s1
InChIKeyBLXMDRQTOOXHLK-JKHWQFEASA-N
MW417.48 g/mol
LogP2.70
Rot. Bonds4

About methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 162412362) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
PubChem CID162412362
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namemethyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESCOC(=O)NC1C(O)[C@@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C21H23NO6S/c1-25-21(24)22-16-17(23)18-15(27-20(16)29-14-10-6-3-7-11-14)12-26-19(28-18)13-8-4-2-5-9-13/h2-11,15-20,23H,12H2,1H3,(H,22,24)/t15?,16?,17?,18-,19?,20+/m1/s1
InChIKeyBLXMDRQTOOXHLK-JKHWQFEASA-N
XLogP2.70
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The IUPAC name of methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 162412362) is methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.
What is the SMILES notation for methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The canonical SMILES for methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is COC(=O)NC1C(O)[C@@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1.
What is the InChIKey of methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The InChIKey is BLXMDRQTOOXHLK-JKHWQFEASA-N. The full InChI is InChI=1S/C21H23NO6S/c1-25-21(24)22-16-17(23)18-15(27-20(16)29-14-10-6-3-7-11-14)12-26-19(28-18)13-8-4-2-5-9-13/h2-11,15-20,23H,12H2,1H3,(H,22,24)/t15?,16?,17?,18-,19?,20+/m1/s1.
What are the key properties of methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 417.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 162412362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).