methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

C52H66O13 — CID 54180360

IUPACmethyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
SMILESCOC[C@H]1O[C@H](O[C@H]2[C@@H](OCCCCCCCCC(=O)OC)O[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H]2OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C52H66O13/c1-54-35-41-44(58-32-37-22-12-8-13-23-37)47(59-33-38-24-14-9-15-25-38)48(60-34-39-26-16-10-17-27-39)52(63-41)65-49-46(56-3)45-42(36-61-50(64-45)40-28-18-11-19-29-40)62-51(49)57-31-21-7-5-4-6-20-30-43(53)55-2/h8-19,22-29,41-42,44-52H,4-7,20-21,30-36H2,1-3H3/t41-,42-,44-,45-,46+,47+,48-,49-,50?,51+,52-/m1/s1
InChIKeyPBIUVJIROFSOLH-WOTFLDDVSA-N
MW899.09 g/mol
LogP8.27
Rot. Bonds25

About methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (PubChem CID 54180360) has the molecular formula C52H66O13 and a molecular weight of 899.09 g/mol. Its IUPAC name is methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate.

Molecular Properties

Compound Namemethyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
PubChem CID54180360
Molecular FormulaC52H66O13
Molecular Weight899.09 g/mol
Exact Mass898.45
IUPAC Namemethyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
SMILESCOC[C@H]1O[C@H](O[C@H]2[C@@H](OCCCCCCCCC(=O)OC)O[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H]2OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C52H66O13/c1-54-35-41-44(58-32-37-22-12-8-13-23-37)47(59-33-38-24-14-9-15-25-38)48(60-34-39-26-16-10-17-27-39)52(63-41)65-49-46(56-3)45-42(36-61-50(64-45)40-28-18-11-19-29-40)62-51(49)57-31-21-7-5-4-6-20-30-43(53)55-2/h8-19,22-29,41-42,44-52H,4-7,20-21,30-36H2,1-3H3/t41-,42-,44-,45-,46+,47+,48-,49-,50?,51+,52-/m1/s1
InChIKeyPBIUVJIROFSOLH-WOTFLDDVSA-N
XLogP8.27
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.09
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate 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

(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-7-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102244235
(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7,8-bis[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 162786707
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]oxynonanoate
CID 101027340
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102396173
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893
methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate
CID 129142278
methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 21307802
(4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101206015
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 139671462
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570

Frequently Asked Questions

What is the IUPAC name of methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The IUPAC name of methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (CID 54180360) is methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate.
What is the SMILES notation for methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The canonical SMILES for methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is COC[C@H]1O[C@H](O[C@H]2[C@@H](OCCCCCCCCC(=O)OC)O[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H]2OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The InChIKey is PBIUVJIROFSOLH-WOTFLDDVSA-N. The full InChI is InChI=1S/C52H66O13/c1-54-35-41-44(58-32-37-22-12-8-13-23-37)47(59-33-38-24-14-9-15-25-38)48(60-34-39-26-16-10-17-27-39)52(63-41)65-49-46(56-3)45-42(36-61-50(64-45)40-28-18-11-19-29-40)62-51(49)57-31-21-7-5-4-6-20-30-43(53)55-2/h8-19,22-29,41-42,44-52H,4-7,20-21,30-36H2,1-3H3/t41-,42-,44-,45-,46+,47+,48-,49-,50?,51+,52-/m1/s1.
What are the key properties of methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate has a molecular weight of 899.09 g/mol, XLogP of 8.27, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is sourced from PubChem (CID 54180360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).