[(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

C13H24O5 — CID 117066528

IUPAC[(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
SMILESCOC1C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1
InChIInChI=1S/C13H24O5/c1-8(2)6-10(14)18-12-9(3)17-11(16-5)7-13(12,4)15/h8-9,11-12,15H,6-7H2,1-5H3/t9-,11?,12-,13+/m0/s1
InChIKeyBUYQUWSZUCMROP-SMHCIBLRSA-N
MW260.33 g/mol
LogP1.48
Rot. Bonds4

About [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

[(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (PubChem CID 117066528) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
PubChem CID117066528
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name[(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
SMILESCOC1C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1
InChIInChI=1S/C13H24O5/c1-8(2)6-10(14)18-12-9(3)17-11(16-5)7-13(12,4)15/h8-9,11-12,15H,6-7H2,1-5H3/t9-,11?,12-,13+/m0/s1
InChIKeyBUYQUWSZUCMROP-SMHCIBLRSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate with MolForge

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Related Compounds

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 25126935
[(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4S,5S,6S,7R,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 163056815
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 53390824
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,14R)-4-acetyloxy-5-methoxy-9,14-dimethyl-2,10-dioxo-7-(2-oxoethyl)-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 10306130
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,7R,9R,10R,11E,14R)-4-acetyloxy-7-[2-(dimethylamino)ethyl]-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 10123521
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10Z,12E,14R,16R)-4-acetyloxy-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 169437916
[(2R,3R,4R,6S)-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-diacetyloxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 73213323
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
CID 11834749
[6-[6-[[(4R,5S,6S,7R,9R,10S,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 162939559
[(2S,3R,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 5284579
methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate
CID 45114177
[(2R,3R,4S,6S)-6-[(2R,3S,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9S,10R,11E,13E,16S)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 162940622

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate (CID 117066528) is [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is COC1C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1.
What is the InChIKey of [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?
The InChIKey is BUYQUWSZUCMROP-SMHCIBLRSA-N. The full InChI is InChI=1S/C13H24O5/c1-8(2)6-10(14)18-12-9(3)17-11(16-5)7-13(12,4)15/h8-9,11-12,15H,6-7H2,1-5H3/t9-,11?,12-,13+/m0/s1.
What are the key properties of [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate?
[(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate has a molecular weight of 260.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 117066528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).