methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate

C20H34O12 — CID 59646351

IUPACmethyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate
SMILESCC[C@H]1C(C(=O)OC)O[C@@H](COC[C@@H]2C(C(=O)OC)O[C@H](COC)C(O)[C@H]2O)C(O)[C@H]1O
InChIInChI=1S/C20H34O12/c1-5-9-13(21)16(24)12(32-17(9)19(25)28-3)8-30-6-10-14(22)15(23)11(7-27-2)31-18(10)20(26)29-4/h9-18,21-24H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14+,15?,16?,17?,18?/m1/s1
InChIKeyBOKRQGVVOXMPMG-XJJZKHDUSA-N
MW466.48 g/mol
LogP-2.38
Rot. Bonds9

About methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate

methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 59646351) has the molecular formula C20H34O12 and a molecular weight of 466.48 g/mol. Its IUPAC name is methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate
PubChem CID59646351
Molecular FormulaC20H34O12
Molecular Weight466.48 g/mol
Exact Mass466.21
IUPAC Namemethyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate
SMILESCC[C@H]1C(C(=O)OC)O[C@@H](COC[C@@H]2C(C(=O)OC)O[C@H](COC)C(O)[C@H]2O)C(O)[C@H]1O
InChIInChI=1S/C20H34O12/c1-5-9-13(21)16(24)12(32-17(9)19(25)28-3)8-30-6-10-14(22)15(23)11(7-27-2)31-18(10)20(26)29-4/h9-18,21-24H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14+,15?,16?,17?,18?/m1/s1
InChIKeyBOKRQGVVOXMPMG-XJJZKHDUSA-N
XLogP-2.38
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
Kdo(a2-4)Kdo(a)-O-Pr
CID 72199994
Dihydro Mupirocin
CID 445603
(2R)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 10349892
(2S)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 44288167
(8-Acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl) 4-hydroxyoctanoate
CID 73069984
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
Mannosylrhamnosyl-galactose
CID 129689416
2-[2-[2-[2-(2-Ethyl-2,3,4,5,6-pentahydroxyhexanoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-ethyl-2,3,4,5,6-pentahydroxyhexanoate
CID 87252601
(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 147744933

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate (CID 59646351) is methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate is CC[C@H]1C(C(=O)OC)O[C@@H](COC[C@@H]2C(C(=O)OC)O[C@H](COC)C(O)[C@H]2O)C(O)[C@H]1O.
What is the InChIKey of methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is BOKRQGVVOXMPMG-XJJZKHDUSA-N. The full InChI is InChI=1S/C20H34O12/c1-5-9-13(21)16(24)12(32-17(9)19(25)28-3)8-30-6-10-14(22)15(23)11(7-27-2)31-18(10)20(26)29-4/h9-18,21-24H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14+,15?,16?,17?,18?/m1/s1.
What are the key properties of methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate?
methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 466.48 g/mol, XLogP of -2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6S)-6-[[(3S,4S,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3-ethyl-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 59646351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).