methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate

C39H44O7 — CID 54768549

IUPACmethyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C)C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H44O7/c1-29(39(40)41-2)23-34-36(43-25-31-17-9-4-10-18-31)38(45-27-33-21-13-6-14-22-33)37(44-26-32-19-11-5-12-20-32)35(46-34)28-42-24-30-15-7-3-8-16-30/h3-22,29,34-38H,23-28H2,1-2H3/t29?,34-,35-,36+,37-,38-/m1/s1
InChIKeyLMAKSTDMUHWIAQ-KBNKKPLFSA-N
MW624.77 g/mol
LogP6.93
Rot. Bonds16

About methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate

methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (PubChem CID 54768549) has the molecular formula C39H44O7 and a molecular weight of 624.77 g/mol. Its IUPAC name is methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
PubChem CID54768549
Molecular FormulaC39H44O7
Molecular Weight624.77 g/mol
Exact Mass624.31
IUPAC Namemethyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C)C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H44O7/c1-29(39(40)41-2)23-34-36(43-25-31-17-9-4-10-18-31)38(45-27-33-21-13-6-14-22-33)37(44-26-32-19-11-5-12-20-32)35(46-34)28-42-24-30-15-7-3-8-16-30/h3-22,29,34-38H,23-28H2,1-2H3/t29?,34-,35-,36+,37-,38-/m1/s1
InChIKeyLMAKSTDMUHWIAQ-KBNKKPLFSA-N
XLogP6.93
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 23628271
[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
CID 42601428
[(2S,3S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440775
[(2R,3S)-6-oxo-2-[(1R,2R)-2-phenyl-1,2-bis[[(E)-3-phenylprop-2-enoyl]oxy]ethyl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate
CID 16099448
(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11092955
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11135847
[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414287
Dibenzyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 145991287
[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 156015102
(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
CID 25136945
[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 10885778

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The IUPAC name of methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate (CID 54768549) is methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate is COC(=O)C(C)C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
The InChIKey is LMAKSTDMUHWIAQ-KBNKKPLFSA-N. The full InChI is InChI=1S/C39H44O7/c1-29(39(40)41-2)23-34-36(43-25-31-17-9-4-10-18-31)38(45-27-33-21-13-6-14-22-33)37(44-26-32-19-11-5-12-20-32)35(46-34)28-42-24-30-15-7-3-8-16-30/h3-22,29,34-38H,23-28H2,1-2H3/t29?,34-,35-,36+,37-,38-/m1/s1.
What are the key properties of methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate?
methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate has a molecular weight of 624.77 g/mol, XLogP of 6.93, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 54768549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).