9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid

C47H70O5 — CID 69043756

IUPAC9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCCC(=O)O
InChIInChI=1S/C47H70O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-28-37-44(48)45(51-39-30-18-15-14-17-29-38-46(49)50)40-52-47(41-31-22-19-23-32-41,42-33-24-20-25-34-42)43-35-26-21-27-36-43/h19-27,31-36,44-45,48H,2-18,28-30,37-40H2,1H3,(H,49,50)/t44?,45-/m0/s1
InChIKeyGDNYHCXRWGULME-AXFIPLKASA-N
MW715.07 g/mol
LogP12.43
Rot. Bonds32

About 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid

9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid (PubChem CID 69043756) has the molecular formula C47H70O5 and a molecular weight of 715.07 g/mol. Its IUPAC name is 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid.

Molecular Properties

Compound Name9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
PubChem CID69043756
Molecular FormulaC47H70O5
Molecular Weight715.07 g/mol
Exact Mass714.52
IUPAC Name9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCCC(=O)O
InChIInChI=1S/C47H70O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-28-37-44(48)45(51-39-30-18-15-14-17-29-38-46(49)50)40-52-47(41-31-22-19-23-32-41,42-33-24-20-25-34-42)43-35-26-21-27-36-43/h19-27,31-36,44-45,48H,2-18,28-30,37-40H2,1H3,(H,49,50)/t44?,45-/m0/s1
InChIKeyGDNYHCXRWGULME-AXFIPLKASA-N
XLogP12.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.07
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631205
(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
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10-decoxy-9-hydroxyoctadecanoic acid
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5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009
[diphenyl-[(2R,3R,4R,5R)-2,3,4,5-tetrabutoxy-6-trityloxyhexoxy]methyl]benzene
CID 90296827
1-trityloxyoctadecan-2-ol
CID 10436974
N-(2-pentoxy-3-trityloxypropyl)dodecanamide
CID 11093112
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CID 10876654
N-(2-nonoxy-3-trityloxypropyl)tetradecanamide
CID 10941402
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CID 11734758

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid?
The IUPAC name of 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid (CID 69043756) is 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid.
What is the SMILES notation for 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid?
The canonical SMILES for 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid is CCCCCCCCCCCCCCCCC(O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCCC(=O)O.
What is the InChIKey of 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid?
The InChIKey is GDNYHCXRWGULME-AXFIPLKASA-N. The full InChI is InChI=1S/C47H70O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-28-37-44(48)45(51-39-30-18-15-14-17-29-38-46(49)50)40-52-47(41-31-22-19-23-32-41,42-33-24-20-25-34-42)43-35-26-21-27-36-43/h19-27,31-36,44-45,48H,2-18,28-30,37-40H2,1H3,(H,49,50)/t44?,45-/m0/s1.
What are the key properties of 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid?
9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid has a molecular weight of 715.07 g/mol, XLogP of 12.43, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid is sourced from PubChem (CID 69043756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).