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

C72H80O17 — CID 10653924

IUPACmethyl (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
SMILESCOC(=O)C1(C)O[C@H]2[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H](O[C@@H]3[C@@H](OCc4ccccc4)[C@H](C)O[C@@H](OC)[C@@H]3OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C72H80O17/c1-49-59(78-42-52-30-16-7-17-31-52)63(66(68(74-3)83-49)82-46-56-38-24-11-25-39-56)87-70-67-64(88-72(2,89-67)71(73)75-4)61(58(85-70)48-77-41-51-28-14-6-15-29-51)86-69-65(81-45-55-36-22-10-23-37-55)62(80-44-54-34-20-9-21-35-54)60(79-43-53-32-18-8-19-33-53)57(84-69)47-76-40-50-26-12-5-13-27-50/h5-39,49,57-70H,40-48H2,1-4H3/t49-,57+,58+,59-,60-,61-,62-,63+,64-,65+,66+,67+,68+,69+,70+,72?/m0/s1
InChIKeyNSVYAOXNAINYFQ-XVESVJKRSA-N
MW1217.41 g/mol
LogP10.63
Rot. Bonds29

About 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

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 (PubChem CID 10653924) has the molecular formula C72H80O17 and a molecular weight of 1217.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10653924
Molecular FormulaC72H80O17
Molecular Weight1217.41 g/mol
Exact Mass1216.54
IUPAC Namemethyl (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
SMILESCOC(=O)C1(C)O[C@H]2[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H](O[C@@H]3[C@@H](OCc4ccccc4)[C@H](C)O[C@@H](OC)[C@@H]3OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C72H80O17/c1-49-59(78-42-52-30-16-7-17-31-52)63(66(68(74-3)83-49)82-46-56-38-24-11-25-39-56)87-70-67-64(88-72(2,89-67)71(73)75-4)61(58(85-70)48-77-41-51-28-14-6-15-29-51)86-69-65(81-45-55-36-22-10-23-37-55)62(80-44-54-34-20-9-21-35-54)60(79-43-53-32-18-8-19-33-53)57(84-69)47-76-40-50-26-12-5-13-27-50/h5-39,49,57-70H,40-48H2,1-4H3/t49-,57+,58+,59-,60-,61-,62-,63+,64-,65+,66+,67+,68+,69+,70+,72?/m0/s1
InChIKeyNSVYAOXNAINYFQ-XVESVJKRSA-N
XLogP10.63
TPSA164.75 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.41
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 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 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

(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,4S,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 11182376
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 100969790
methyl (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 10866031
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
[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
[(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
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 102215626
(2R,3R,4R,5R,6R)-2-methoxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-3,4-diol
CID 14058132
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(C)O[C@H]2[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H](O[C@@H]3[C@@H](OCc4ccccc4)[C@H](C)O[C@@H](OC)[C@@H]3OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is NSVYAOXNAINYFQ-XVESVJKRSA-N. The full InChI is InChI=1S/C72H80O17/c1-49-59(78-42-52-30-16-7-17-31-52)63(66(68(74-3)83-49)82-46-56-38-24-11-25-39-56)87-70-67-64(88-72(2,89-67)71(73)75-4)61(58(85-70)48-77-41-51-28-14-6-15-29-51)86-69-65(81-45-55-36-22-10-23-37-55)62(80-44-54-34-20-9-21-35-54)60(79-43-53-32-18-8-19-33-53)57(84-69)47-76-40-50-26-12-5-13-27-50/h5-39,49,57-70H,40-48H2,1-4H3/t49-,57+,58+,59-,60-,61-,62-,63+,64-,65+,66+,67+,68+,69+,70+,72?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1217.41 g/mol, XLogP of 10.63, 29 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10653924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).