methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

C18H28O11 — CID 75411952

IUPACmethyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C
InChIInChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8-,10-,11?,12-,13-,14+,15-,17+,18+/m1/s1
InChIKeyIZODPOCIKVLNIL-MNMYWMKCSA-N
MW420.41 g/mol
LogP-1.77
Rot. Bonds5

About methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate (PubChem CID 75411952) has the molecular formula C18H28O11 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
PubChem CID75411952
Molecular FormulaC18H28O11
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Namemethyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C
InChIInChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8-,10-,11?,12-,13-,14+,15-,17+,18+/m1/s1
InChIKeyIZODPOCIKVLNIL-MNMYWMKCSA-N
XLogP-1.77
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate?
The IUPAC name of methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate (CID 75411952) is methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate.
What is the SMILES notation for methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate?
The canonical SMILES for methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C.
What is the InChIKey of methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate?
The InChIKey is IZODPOCIKVLNIL-MNMYWMKCSA-N. The full InChI is InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8-,10-,11?,12-,13-,14+,15-,17+,18+/m1/s1.
What are the key properties of methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate?
methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate has a molecular weight of 420.41 g/mol, XLogP of -1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate is sourced from PubChem (CID 75411952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).