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

C54H108O52 — CID 173002834

IUPACethyl 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
SMILESCCOC(=O)C(C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO)(C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO)C(OC(CO)(CO)OCO)(C(CO)(OCO)C(O)(CO)CO)C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO
InChIInChI=1S/C54H108O52/c1-2-91-37(89)50(51(39(5-57,6-58)92-26-78,40(7-59,8-60)93-27-79)103-45(17-69,18-70)98-32-84,52(41(9-61,10-62)94-28-80,42(11-63,12-64)95-29-81)104-46(19-71,20-72)99-33-85)54(106-48(23-75,24-76)101-35-87,49(25-77,102-36-88)38(90,3-55)4-56)53(43(13-65,14-66)96-30-82,44(15-67,16-68)97-31-83)105-47(21-73,22-74)100-34-86/h55-88,90H,2-36H2,1H3
InChIKeyLVADJDFQVPMJNJ-UHFFFAOYSA-N
MW1589.41 g/mol
LogP-22.30
Rot. Bonds67

About 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

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 (PubChem CID 173002834) has the molecular formula C54H108O52 and a molecular weight of 1589.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID173002834
Molecular FormulaC54H108O52
Molecular Weight1589.41 g/mol
Exact Mass1588.58
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO)(C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO)C(OC(CO)(CO)OCO)(C(CO)(OCO)C(O)(CO)CO)C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO
InChIInChI=1S/C54H108O52/c1-2-91-37(89)50(51(39(5-57,6-58)92-26-78,40(7-59,8-60)93-27-79)103-45(17-69,18-70)98-32-84,52(41(9-61,10-62)94-28-80,42(11-63,12-64)95-29-81)104-46(19-71,20-72)99-33-85)54(106-48(23-75,24-76)101-35-87,49(25-77,102-36-88)38(90,3-55)4-56)53(43(13-65,14-66)96-30-82,44(15-67,16-68)97-31-83)105-47(21-73,22-74)100-34-86/h55-88,90H,2-36H2,1H3
InChIKeyLVADJDFQVPMJNJ-UHFFFAOYSA-N
XLogP-22.30
TPSA872.80 Ų
H-Bond Donors35
H-Bond Acceptors52
Rotatable Bonds67
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001589.41
LogP ≤ 5-22.30
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,3-bis[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]-3-[1,3-dihydroxy-2-(hydroxymethoxy)propan-2-yl]oxy-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-4-(hydroxymethoxy)-4-(hydroxymethyl)pentanoic acid
CID 173346689
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 10837297
ethyl 2-chloro-3-hydroxy-2-nitropropanoate
CID 12808021
ethyl 2,2-dichlorohexanoate
CID 24975968
ethyl 2-chloro-2-hydroxybut-3-enoate
CID 139833562
ethyl 2-(hydroxymethyl)-2-methyl-3-[2-(3-oxopropoxy)ethoxycarbonyloxy]propanoate
CID 58312472
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
ethyl 2-chloro-2-methoxypropanoate
CID 139826833

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO)(C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO)C(OC(CO)(CO)OCO)(C(CO)(OCO)C(O)(CO)CO)C(OC(CO)(CO)OCO)(C(CO)(CO)OCO)C(CO)(CO)OCO.
What is the InChIKey of 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?
The InChIKey is LVADJDFQVPMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108O52/c1-2-91-37(89)50(51(39(5-57,6-58)92-26-78,40(7-59,8-60)93-27-79)103-45(17-69,18-70)98-32-84,52(41(9-61,10-62)94-28-80,42(11-63,12-64)95-29-81)104-46(19-71,20-72)99-33-85)54(106-48(23-75,24-76)101-35-87,49(25-77,102-36-88)38(90,3-55)4-56)53(43(13-65,14-66)96-30-82,44(15-67,16-68)97-31-83)105-47(21-73,22-74)100-34-86/h55-88,90H,2-36H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1589.41 g/mol, XLogP of -22.30, 67 rotatable bonds, 35 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173002834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).