ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate

C28H32O11 — CID 54562469

IUPACethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate
SMILESCCOC(=O)C(O)C(O)(O)C(O)C(O)(O)C(O)C(O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O11/c1-2-38-23(31)21(29)27(34,35)25(33)28(36,37)22(30)24(32)39-26(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21-22,24-25,29-30,32-37H,2H2,1H3
InChIKeyZRNAACODAZSUSQ-UHFFFAOYSA-N
MW544.55 g/mol
LogP-0.68
Rot. Bonds12

About ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate

ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate (PubChem CID 54562469) has the molecular formula C28H32O11 and a molecular weight of 544.55 g/mol. Its IUPAC name is ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate.

Molecular Properties

Compound Nameethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate
PubChem CID54562469
Molecular FormulaC28H32O11
Molecular Weight544.55 g/mol
Exact Mass544.19
IUPAC Nameethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate
SMILESCCOC(=O)C(O)C(O)(O)C(O)C(O)(O)C(O)C(O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O11/c1-2-38-23(31)21(29)27(34,35)25(33)28(36,37)22(30)24(32)39-26(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21-22,24-25,29-30,32-37H,2H2,1H3
InChIKeyZRNAACODAZSUSQ-UHFFFAOYSA-N
XLogP-0.68
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 5-0.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate with MolForge

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Related Compounds

ethyl 2-hydroxy-3-trityloxypropanoate
CID 139757366
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
azane;ethyl 2-hydroxypropanoate;phenylmercury
CID 174333864
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
CID 103465940
lithium (2S)-3-methoxy-2-trityloxypropanoate
CID 156723269
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate?
The IUPAC name of ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate (CID 54562469) is ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate.
What is the SMILES notation for ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate?
The canonical SMILES for ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate is CCOC(=O)C(O)C(O)(O)C(O)C(O)(O)C(O)C(O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate?
The InChIKey is ZRNAACODAZSUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O11/c1-2-38-23(31)21(29)27(34,35)25(33)28(36,37)22(30)24(32)39-26(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21-22,24-25,29-30,32-37H,2H2,1H3.
What are the key properties of ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate?
ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate has a molecular weight of 544.55 g/mol, XLogP of -0.68, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,3,4,5,5,6,7-octahydroxy-7-trityloxyheptanoate is sourced from PubChem (CID 54562469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).