methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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 70133412

IUPACmethyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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](COF)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H61FO13/c1-54-41(52)28-18-4-2-3-5-19-29-55-49-45(42(53)43-39(61-49)33-59-48(63-43)38-26-16-9-17-27-38)64-50-47(58-32-37-24-14-8-15-25-37)46(57-31-36-22-12-7-13-23-36)44(40(62-50)34-60-51)56-30-35-20-10-6-11-21-35/h6-17,20-27,39-40,42-50,53H,2-5,18-19,28-34H2,1H3/t39-,40-,42+,43-,44-,45-,46+,47-,48?,49+,50-/m1/s1
InChIKeyRRHODLHNIHIMDX-BSXKBWHRSA-N
MW889.02 g/mol
LogP7.87
Rot. Bonds24

About methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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 70133412) 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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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 CID70133412
Molecular FormulaC50H61FO13
Molecular Weight889.02 g/mol
Exact Mass888.41
IUPAC Namemethyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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](COF)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H61FO13/c1-54-41(52)28-18-4-2-3-5-19-29-55-49-45(42(53)43-39(61-49)33-59-48(63-43)38-26-16-9-17-27-38)64-50-47(58-32-37-24-14-8-15-25-37)46(57-31-36-22-12-7-13-23-36)44(40(62-50)34-60-51)56-30-35-20-10-6-11-21-35/h6-17,20-27,39-40,42-50,53H,2-5,18-19,28-34H2,1H3/t39-,40-,42+,43-,44-,45-,46+,47-,48?,49+,50-/m1/s1
InChIKeyRRHODLHNIHIMDX-BSXKBWHRSA-N
XLogP7.87
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.02
LogP ≤ 57.87
H-Bond Donors ≤ 51
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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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 70133412) is methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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](COF)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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 RRHODLHNIHIMDX-BSXKBWHRSA-N. The full InChI is InChI=1S/C50H61FO13/c1-54-41(52)28-18-4-2-3-5-19-29-55-49-45(42(53)43-39(61-49)33-59-48(63-43)38-26-16-9-17-27-38)64-50-47(58-32-37-24-14-8-15-25-37)46(57-31-36-22-12-7-13-23-36)44(40(62-50)34-60-51)56-30-35-20-10-6-11-21-35/h6-17,20-27,39-40,42-50,53H,2-5,18-19,28-34H2,1H3/t39-,40-,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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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 7.87, 24 rotatable bonds, 1 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-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-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 70133412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).