ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate

C29H58O27 — CID 173249666

IUPACethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate
SMILESCCOC(=O)C(C(CO)(CO)OCO)(C(OCO)(C(O)CO)C(CO)(CO)OCO)C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO
InChIInChI=1S/C29H58O27/c1-2-49-21(48)27(22(4-31,5-32)50-14-41,28(55-19-46,20(47)3-30)23(6-33,7-34)51-15-42)29(24(8-35,9-36)52-16-43,25(10-37,11-38)53-17-44)56-26(12-39,13-40)54-18-45/h20,30-47H,2-19H2,1H3
InChIKeyNFWHAEZQURQATB-UHFFFAOYSA-N
MW838.76 g/mol
LogP-11.24
Rot. Bonds34

About ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate

ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate (PubChem CID 173249666) has the molecular formula C29H58O27 and a molecular weight of 838.76 g/mol. Its IUPAC name is ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate.

Molecular Properties

Compound Nameethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate
PubChem CID173249666
Molecular FormulaC29H58O27
Molecular Weight838.76 g/mol
Exact Mass838.32
IUPAC Nameethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate
SMILESCCOC(=O)C(C(CO)(CO)OCO)(C(OCO)(C(O)CO)C(CO)(CO)OCO)C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO
InChIInChI=1S/C29H58O27/c1-2-49-21(48)27(22(4-31,5-32)50-14-41,28(55-19-46,20(47)3-30)23(6-33,7-34)51-15-42)29(24(8-35,9-36)52-16-43,25(10-37,11-38)53-17-44)56-26(12-39,13-40)54-18-45/h20,30-47H,2-19H2,1H3
InChIKeyNFWHAEZQURQATB-UHFFFAOYSA-N
XLogP-11.24
TPSA455.05 Ų
H-Bond Donors18
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.76
LogP ≤ 5-11.24
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate with MolForge

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Related Compounds

ethyl 3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-2,2,3-tris[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5,6-dihydroxy-4-(hydroxymethoxy)-4,5-bis(hydroxymethyl)hexanoate
CID 173002834
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
CID 131852903
2,3-dihydroxypropyl ethyl carbonate
CID 87609123
ethyl (4R)-2,2-difluoro-3,4,5-trihydroxypentanoate
CID 143803967
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate
CID 71337466
ethyl 2-(hydroxymethyl)-2-methyl-3-[2-(3-oxopropoxy)ethoxycarbonyloxy]propanoate
CID 58312472
ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 154300187
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 11790320
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate?
The IUPAC name of ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate (CID 173249666) is ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate.
What is the SMILES notation for ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate?
The canonical SMILES for ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate is CCOC(=O)C(C(CO)(CO)OCO)(C(OCO)(C(O)CO)C(CO)(CO)OCO)C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO.
What is the InChIKey of ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate?
The InChIKey is NFWHAEZQURQATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O27/c1-2-49-21(48)27(22(4-31,5-32)50-14-41,28(55-19-46,20(47)3-30)23(6-33,7-34)51-15-42)29(24(8-35,9-36)52-16-43,25(10-37,11-38)53-17-44)56-26(12-39,13-40)54-18-45/h20,30-47H,2-19H2,1H3.
What are the key properties of ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate?
ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate has a molecular weight of 838.76 g/mol, XLogP of -11.24, 34 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2-dihydroxyethyl)-2-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-2-[3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-1,5-dihydroxy-2,4-bis(hydroxymethoxy)-2,4-bis(hydroxymethyl)pentan-3-yl]-5-hydroxy-3,4-bis(hydroxymethoxy)-4-(hydroxymethyl)pentanoate is sourced from PubChem (CID 173249666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).