methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate

C16H19NO5S — CID 126803684

IUPACmethyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN[C@H]1c2sccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C16H19NO5S/c1-16(2)14(18)12(13-10(22-16)5-7-23-13)17-8-11-9(4-6-21-11)15(19)20-3/h4-7,12,14,17-18H,8H2,1-3H3/t12-,14+/m0/s1
InChIKeyISXQPCQKFUGBHD-GXTWGEPZSA-N
MW337.40 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate

methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate (PubChem CID 126803684) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate
PubChem CID126803684
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namemethyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN[C@H]1c2sccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C16H19NO5S/c1-16(2)14(18)12(13-10(22-16)5-7-23-13)17-8-11-9(4-6-21-11)15(19)20-3/h4-7,12,14,17-18H,8H2,1-3H3/t12-,14+/m0/s1
InChIKeyISXQPCQKFUGBHD-GXTWGEPZSA-N
XLogP2.49
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate (CID 126803684) is methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate is COC(=O)c1ccoc1CN[C@H]1c2sccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate?
The InChIKey is ISXQPCQKFUGBHD-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-16(2)14(18)12(13-10(22-16)5-7-23-13)17-8-11-9(4-6-21-11)15(19)20-3/h4-7,12,14,17-18H,8H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate?
methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(6R,7R)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 126803684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).