methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate

C27H42O6 — CID 159331263

IUPACmethyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate
SMILESCCC1O[C@@H](OCc2ccc(O[C@@H]3OC(C(=O)OC)[C@@H](C)[C@H](C)C3C)cc2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C27H42O6/c1-9-23-17(4)15(2)19(6)26(32-23)30-14-21-10-12-22(13-11-21)31-27-20(7)16(3)18(5)24(33-27)25(28)29-8/h10-13,15-20,23-24,26-27H,9,14H2,1-8H3/t15-,16-,17-,18-,19?,20?,23?,24?,26+,27+/m0/s1
InChIKeyWRXYZTWOXQMZNI-MIAWTBHJSA-N
MW462.63 g/mol
LogP5.43
Rot. Bonds7

About methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate

methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate (PubChem CID 159331263) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate
PubChem CID159331263
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Namemethyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate
SMILESCCC1O[C@@H](OCc2ccc(O[C@@H]3OC(C(=O)OC)[C@@H](C)[C@H](C)C3C)cc2)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C27H42O6/c1-9-23-17(4)15(2)19(6)26(32-23)30-14-21-10-12-22(13-11-21)31-27-20(7)16(3)18(5)24(33-27)25(28)29-8/h10-13,15-20,23-24,26-27H,9,14H2,1-8H3/t15-,16-,17-,18-,19?,20?,23?,24?,26+,27+/m0/s1
InChIKeyWRXYZTWOXQMZNI-MIAWTBHJSA-N
XLogP5.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 164980192
methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate
CID 170453628
1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine
CID 118460692
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide
CID 146030377
N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide
CID 129024027
2-ethyl-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
CID 70910366
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
CID 90441559
3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 90441592
methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 89172691

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate?
The IUPAC name of methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate (CID 159331263) is methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate?
The canonical SMILES for methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate is CCC1O[C@@H](OCc2ccc(O[C@@H]3OC(C(=O)OC)[C@@H](C)[C@H](C)C3C)cc2)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate?
The InChIKey is WRXYZTWOXQMZNI-MIAWTBHJSA-N. The full InChI is InChI=1S/C27H42O6/c1-9-23-17(4)15(2)19(6)26(32-23)30-14-21-10-12-22(13-11-21)31-27-20(7)16(3)18(5)24(33-27)25(28)29-8/h10-13,15-20,23-24,26-27H,9,14H2,1-8H3/t15-,16-,17-,18-,19?,20?,23?,24?,26+,27+/m0/s1.
What are the key properties of methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate?
methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate has a molecular weight of 462.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6S)-6-[4-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]phenoxy]-3,4,5-trimethyloxane-2-carboxylate is sourced from PubChem (CID 159331263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).