methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate

C24H38O7 — CID 177495514

IUPACmethyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OC)[C@H]1O
InChIInChI=1S/C24H38O7/c1-18-22(30-17-19-13-9-8-10-14-19)23(28-3)21(26)24(31-18)29-16-12-7-5-4-6-11-15-20(25)27-2/h8-10,13-14,18,21-24,26H,4-7,11-12,15-17H2,1-3H3/t18-,21+,22-,23-,24+/m0/s1
InChIKeyCGAOGCCSUBSWSQ-PIAWWSJMSA-N
MW438.56 g/mol
LogP3.61
Rot. Bonds14

About methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate

methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate (PubChem CID 177495514) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate.

Molecular Properties

Compound Namemethyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
PubChem CID177495514
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Namemethyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OC)[C@H]1O
InChIInChI=1S/C24H38O7/c1-18-22(30-17-19-13-9-8-10-14-19)23(28-3)21(26)24(31-18)29-16-12-7-5-4-6-11-15-20(25)27-2/h8-10,13-14,18,21-24,26H,4-7,11-12,15-17H2,1-3H3/t18-,21+,22-,23-,24+/m0/s1
InChIKeyCGAOGCCSUBSWSQ-PIAWWSJMSA-N
XLogP3.61
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate with MolForge

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Related Compounds

methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
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
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 11706955
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 59891658
methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 21307840
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10099141
[(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 10964127

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate?
The IUPAC name of methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate (CID 177495514) is methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate.
What is the SMILES notation for methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate?
The canonical SMILES for methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OC)[C@H]1O.
What is the InChIKey of methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate?
The InChIKey is CGAOGCCSUBSWSQ-PIAWWSJMSA-N. The full InChI is InChI=1S/C24H38O7/c1-18-22(30-17-19-13-9-8-10-14-19)23(28-3)21(26)24(31-18)29-16-12-7-5-4-6-11-15-20(25)27-2/h8-10,13-14,18,21-24,26H,4-7,11-12,15-17H2,1-3H3/t18-,21+,22-,23-,24+/m0/s1.
What are the key properties of methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate?
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate has a molecular weight of 438.56 g/mol, XLogP of 3.61, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate is sourced from PubChem (CID 177495514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).