[(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C44H50O10 — CID 24795260

IUPAC[(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESC=C[C@@]1(OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@H](C)O[C@@H](OC)[C@@H]2OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C44H50O10/c1-5-44(50-29-36-24-16-9-17-25-36)37(30-47-26-33-18-10-6-11-19-33)53-43(41(44)52-32(3)45)54-39-38(48-27-34-20-12-7-13-21-34)31(2)51-42(46-4)40(39)49-28-35-22-14-8-15-23-35/h5-25,31,37-43H,1,26-30H2,2-4H3/t31-,37-,38-,39+,40+,41-,42+,43-,44+/m0/s1
InChIKeySWCXBFDBNZBDJU-UDAUXFIHSA-N
MW738.87 g/mol
LogP6.95
Rot. Bonds18

About [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 24795260) has the molecular formula C44H50O10 and a molecular weight of 738.87 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID24795260
Molecular FormulaC44H50O10
Molecular Weight738.87 g/mol
Exact Mass738.34
IUPAC Name[(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESC=C[C@@]1(OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@H](C)O[C@@H](OC)[C@@H]2OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C44H50O10/c1-5-44(50-29-36-24-16-9-17-25-36)37(30-47-26-33-18-10-6-11-19-33)53-43(41(44)52-32(3)45)54-39-38(48-27-34-20-12-7-13-21-34)31(2)51-42(46-4)40(39)49-28-35-22-14-8-15-23-35/h5-25,31,37-43H,1,26-30H2,2-4H3/t31-,37-,38-,39+,40+,41-,42+,43-,44+/m0/s1
InChIKeySWCXBFDBNZBDJU-UDAUXFIHSA-N
XLogP6.95
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.87
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
methyl 3,4,5-triacetyloxy-6-[2-methoxy-6-methyl-3-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2-carboxylate
CID 15612959
[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134831063
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
methyl (3aR,4R,6R,7S,7aS)-4-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-2-methyl-6-(phenylmethoxymethyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-carboxylate
CID 10653924
(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol
CID 11498271
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 173478054

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 24795260) is [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is C=C[C@@]1(OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)[C@H](C)O[C@@H](OC)[C@@H]2OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is SWCXBFDBNZBDJU-UDAUXFIHSA-N. The full InChI is InChI=1S/C44H50O10/c1-5-44(50-29-36-24-16-9-17-25-36)37(30-47-26-33-18-10-6-11-19-33)53-43(41(44)52-32(3)45)54-39-38(48-27-34-20-12-7-13-21-34)31(2)51-42(46-4)40(39)49-28-35-22-14-8-15-23-35/h5-25,31,37-43H,1,26-30H2,2-4H3/t31-,37-,38-,39+,40+,41-,42+,43-,44+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 738.87 g/mol, XLogP of 6.95, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4-ethenyl-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 24795260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).