methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate

C13H24O7 — CID 89441148

IUPACmethyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
SMILESCC[C@@H](O)[C@@H](O)C1OC(OC)(C(=O)OC)C[C@@H](O)[C@H]1C
InChIInChI=1S/C13H24O7/c1-5-8(14)10(16)11-7(2)9(15)6-13(19-4,20-11)12(17)18-3/h7-11,14-16H,5-6H2,1-4H3/t7-,8-,9-,10-,11?,13?/m1/s1
InChIKeyMYQQZQLELZMRRM-JSSFIXNISA-N
MW292.33 g/mol
LogP-0.58
Rot. Bonds5

About methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate

methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate (PubChem CID 89441148) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
PubChem CID89441148
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Namemethyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
SMILESCC[C@@H](O)[C@@H](O)C1OC(OC)(C(=O)OC)C[C@@H](O)[C@H]1C
InChIInChI=1S/C13H24O7/c1-5-8(14)10(16)11-7(2)9(15)6-13(19-4,20-11)12(17)18-3/h7-11,14-16H,5-6H2,1-4H3/t7-,8-,9-,10-,11?,13?/m1/s1
InChIKeyMYQQZQLELZMRRM-JSSFIXNISA-N
XLogP-0.58
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate?
The IUPAC name of methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate (CID 89441148) is methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate is CC[C@@H](O)[C@@H](O)C1OC(OC)(C(=O)OC)C[C@@H](O)[C@H]1C.
What is the InChIKey of methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate?
The InChIKey is MYQQZQLELZMRRM-JSSFIXNISA-N. The full InChI is InChI=1S/C13H24O7/c1-5-8(14)10(16)11-7(2)9(15)6-13(19-4,20-11)12(17)18-3/h7-11,14-16H,5-6H2,1-4H3/t7-,8-,9-,10-,11?,13?/m1/s1.
What are the key properties of methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate?
methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate has a molecular weight of 292.33 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate is sourced from PubChem (CID 89441148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).