methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate

C29H40O7 — CID 101024553

IUPACmethyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H40O7/c1-32-26(31)18-12-4-2-3-5-13-19-33-29-28(35-22-24-16-10-7-11-17-24)27(25(20-30)36-29)34-21-23-14-8-6-9-15-23/h6-11,14-17,25,27-30H,2-5,12-13,18-22H2,1H3/t25-,27-,28+,29+/m1/s1
InChIKeyNGEXKODHLFEXOX-RXIOLPMVSA-N
MW500.63 g/mol
LogP4.79
Rot. Bonds17

About methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate

methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate (PubChem CID 101024553) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate.

Molecular Properties

Compound Namemethyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
PubChem CID101024553
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Namemethyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H40O7/c1-32-26(31)18-12-4-2-3-5-13-19-33-29-28(35-22-24-16-10-7-11-17-24)27(25(20-30)36-29)34-21-23-14-8-6-9-15-23/h6-11,14-17,25,27-30H,2-5,12-13,18-22H2,1H3/t25-,27-,28+,29+/m1/s1
InChIKeyNGEXKODHLFEXOX-RXIOLPMVSA-N
XLogP4.79
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate with MolForge

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Related Compounds

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
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
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 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 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
[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25132889
[(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25133572
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
CID 177495514
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 10843799
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate?
The IUPAC name of methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate (CID 101024553) is methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate.
What is the SMILES notation for methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate?
The canonical SMILES for methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate?
The InChIKey is NGEXKODHLFEXOX-RXIOLPMVSA-N. The full InChI is InChI=1S/C29H40O7/c1-32-26(31)18-12-4-2-3-5-13-19-33-29-28(35-22-24-16-10-7-11-17-24)27(25(20-30)36-29)34-21-23-14-8-6-9-15-23/h6-11,14-17,25,27-30H,2-5,12-13,18-22H2,1H3/t25-,27-,28+,29+/m1/s1.
What are the key properties of methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate?
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate has a molecular weight of 500.63 g/mol, XLogP of 4.79, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate is sourced from PubChem (CID 101024553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).