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

C50H61FO13 — CID 22872945

IUPACmethyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O[C@H]1O[C@H](C(O)F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H61FO13/c1-55-39(52)28-18-4-2-3-5-19-29-56-49-42(40(53)41-38(61-49)33-60-48(62-41)37-26-16-9-17-27-37)63-50-46(59-32-36-24-14-8-15-25-36)44(58-31-35-22-12-7-13-23-35)43(45(64-50)47(51)54)57-30-34-20-10-6-11-21-34/h6-17,20-27,38,40-50,53-54H,2-5,18-19,28-33H2,1H3/t38-,40+,41-,42-,43+,44+,45+,46-,47?,48?,49+,50+/m1/s1
InChIKeySRXUZVJNKNVMTM-IWEJDHKXSA-N
MW889.02 g/mol
LogP7.26
Rot. Bonds23

About methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-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,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (PubChem CID 22872945) has the molecular formula C50H61FO13 and a molecular weight of 889.02 g/mol. Its IUPAC name is methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-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,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
PubChem CID22872945
Molecular FormulaC50H61FO13
Molecular Weight889.02 g/mol
Exact Mass888.41
IUPAC Namemethyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O[C@H]1O[C@H](C(O)F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H61FO13/c1-55-39(52)28-18-4-2-3-5-19-29-56-49-42(40(53)41-38(61-49)33-60-48(62-41)37-26-16-9-17-27-37)63-50-46(59-32-36-24-14-8-15-25-36)44(58-31-35-22-12-7-13-23-35)43(45(64-50)47(51)54)57-30-34-20-10-6-11-21-34/h6-17,20-27,38,40-50,53-54H,2-5,18-19,28-33H2,1H3/t38-,40+,41-,42-,43+,44+,45+,46-,47?,48?,49+,50+/m1/s1
InChIKeySRXUZVJNKNVMTM-IWEJDHKXSA-N
XLogP7.26
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.02
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-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,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (CID 22872945) is methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-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,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-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,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is COC(=O)CCCCCCCCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O[C@H]1O[C@H](C(O)F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The InChIKey is SRXUZVJNKNVMTM-IWEJDHKXSA-N. The full InChI is InChI=1S/C50H61FO13/c1-55-39(52)28-18-4-2-3-5-19-29-56-49-42(40(53)41-38(61-49)33-60-48(62-41)37-26-16-9-17-27-37)63-50-46(59-32-36-24-14-8-15-25-36)44(58-31-35-22-12-7-13-23-35)43(45(64-50)47(51)54)57-30-34-20-10-6-11-21-34/h6-17,20-27,38,40-50,53-54H,2-5,18-19,28-33H2,1H3/t38-,40+,41-,42-,43+,44+,45+,46-,47?,48?,49+,50+/m1/s1.
What are the key properties of methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-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,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate has a molecular weight of 889.02 g/mol, XLogP of 7.26, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is sourced from PubChem (CID 22872945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).