[1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C25H44O16 — CID 87729864

IUPAC[1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)OC(C(=O)C(C)(CO)CO)(C(=O)C(C)(CO)CO)C(CO)(CO)C(O)C(=O)C(C)(CO)CO
InChIInChI=1S/C25H44O16/c1-20(5-26,6-27)15(36)16(37)24(13-34,14-35)25(17(38)21(2,7-28)8-29,18(39)22(3,9-30)10-31)41-19(40)23(4,11-32)12-33/h16,26-35,37H,5-14H2,1-4H3
InChIKeyQXVSHPGZXAUJPC-UHFFFAOYSA-N
MW600.61 g/mol
LogP-5.73
Rot. Bonds20

About [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 87729864) has the molecular formula C25H44O16 and a molecular weight of 600.61 g/mol. Its IUPAC name is [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name[1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID87729864
Molecular FormulaC25H44O16
Molecular Weight600.61 g/mol
Exact Mass600.26
IUPAC Name[1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)OC(C(=O)C(C)(CO)CO)(C(=O)C(C)(CO)CO)C(CO)(CO)C(O)C(=O)C(C)(CO)CO
InChIInChI=1S/C25H44O16/c1-20(5-26,6-27)15(36)16(37)24(13-34,14-35)25(17(38)21(2,7-28)8-29,18(39)22(3,9-30)10-31)41-19(40)23(4,11-32)12-33/h16,26-35,37H,5-14H2,1-4H3
InChIKeyQXVSHPGZXAUJPC-UHFFFAOYSA-N
XLogP-5.73
TPSA300.04 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 5-5.73
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 87729864) is [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(CO)(CO)C(=O)OC(C(=O)C(C)(CO)CO)(C(=O)C(C)(CO)CO)C(CO)(CO)C(O)C(=O)C(C)(CO)CO.
What is the InChIKey of [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is QXVSHPGZXAUJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O16/c1-20(5-26,6-27)15(36)16(37)24(13-34,14-35)25(17(38)21(2,7-28)8-29,18(39)22(3,9-30)10-31)41-19(40)23(4,11-32)12-33/h16,26-35,37H,5-14H2,1-4H3.
What are the key properties of [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
[1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 600.61 g/mol, XLogP of -5.73, 20 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1,6,9-trihydroxy-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]-2,5,5,8-tetrakis(hydroxymethyl)-2,8-dimethyl-3,7-dioxononan-4-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 87729864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).