methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate

C40H74O8Si — CID 154731518

IUPACmethyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate
SMILESCC[C@@H](C(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@H](CC(=O)OC)[C@H](C)C[C@H]1C)[C@H]1O[C@](CC)([C@H]2CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O2)C[C@@H]1C
InChIInChI=1S/C40H74O8Si/c1-14-31(36(43)28(10)35(42)29(11)37-26(8)22-25(7)32(46-37)23-34(41)44-13)38-27(9)24-40(16-3,47-38)33-20-21-39(15-2,30(12)45-33)48-49(17-4,18-5)19-6/h25-33,35,37-38,42H,14-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,31+,32-,33-,35+,37+,38+,39-,40+/m1/s1
InChIKeyDDIXKQACGMXRDP-QDGVEZNQSA-N
MW711.11 g/mol
LogP8.52
Rot. Bonds17

About methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate

methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate (PubChem CID 154731518) has the molecular formula C40H74O8Si and a molecular weight of 711.11 g/mol. Its IUPAC name is methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate
PubChem CID154731518
Molecular FormulaC40H74O8Si
Molecular Weight711.11 g/mol
Exact Mass710.52
IUPAC Namemethyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate
SMILESCC[C@@H](C(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@H](CC(=O)OC)[C@H](C)C[C@H]1C)[C@H]1O[C@](CC)([C@H]2CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O2)C[C@@H]1C
InChIInChI=1S/C40H74O8Si/c1-14-31(36(43)28(10)35(42)29(11)37-26(8)22-25(7)32(46-37)23-34(41)44-13)38-27(9)24-40(16-3,47-38)33-20-21-39(15-2,30(12)45-33)48-49(17-4,18-5)19-6/h25-33,35,37-38,42H,14-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,31+,32-,33-,35+,37+,38+,39-,40+/m1/s1
InChIKeyDDIXKQACGMXRDP-QDGVEZNQSA-N
XLogP8.52
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.11
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate 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

Hexahydroalborixin
CID 85866122
5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 68754994
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 90816302
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
CID 91069511
3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid
CID 154468398
2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methoxycarbonyl-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 10629380
2-[(2S,3S,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 24862302
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
CID 101216701
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387
methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate
CID 134932846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate (CID 154731518) is methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate is CC[C@@H](C(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@H](CC(=O)OC)[C@H](C)C[C@H]1C)[C@H]1O[C@](CC)([C@H]2CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O2)C[C@@H]1C.
What is the InChIKey of methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate?
The InChIKey is DDIXKQACGMXRDP-QDGVEZNQSA-N. The full InChI is InChI=1S/C40H74O8Si/c1-14-31(36(43)28(10)35(42)29(11)37-26(8)22-25(7)32(46-37)23-34(41)44-13)38-27(9)24-40(16-3,47-38)33-20-21-39(15-2,30(12)45-33)48-49(17-4,18-5)19-6/h25-33,35,37-38,42H,14-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,31+,32-,33-,35+,37+,38+,39-,40+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate?
methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate has a molecular weight of 711.11 g/mol, XLogP of 8.52, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,5R,6S)-6-[(2R,3R,4R,6R)-6-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3-methyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 154731518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).