[7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

C21H32O10 — CID 14251682

IUPAC[7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC=C(CO)C12
InChIInChI=1S/C21H32O10/c1-10(2)5-15(24)31-20-16-11(6-22)3-4-13(16)12(8-28-20)9-29-21-19(27)18(26)17(25)14(7-23)30-21/h3,8,10,13-14,16-23,25-27H,4-7,9H2,1-2H3
InChIKeyULAUIMDDCUDRFX-UHFFFAOYSA-N
MW444.48 g/mol
LogP-0.81
Rot. Bonds8

About [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

[7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate (PubChem CID 14251682) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID14251682
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name[7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC=C(CO)C12
InChIInChI=1S/C21H32O10/c1-10(2)5-15(24)31-20-16-11(6-22)3-4-13(16)12(8-28-20)9-29-21-19(27)18(26)17(25)14(7-23)30-21/h3,8,10,13-14,16-23,25-27H,4-7,9H2,1-2H3
InChIKeyULAUIMDDCUDRFX-UHFFFAOYSA-N
XLogP-0.81
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate 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

Aucubin
CID 91458
Asperuloside
CID 84298
Geniposide
CID 107848
Geniposidic Acid
CID 443354
Monotropein
CID 73466
Genipin Gentiobioside
CID 3082301
Gardenoside
CID 442423
Rhinanthin
CID 348157
Asperulosidic Acid
CID 11968867
Oleoside Dimethyl Ester
CID 14038300
Secologanol
CID 14488076
Oleoside 11-Methyl Ester
CID 10692563

Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The IUPAC name of [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate (CID 14251682) is [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate.
What is the SMILES notation for [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The canonical SMILES for [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate is CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC=C(CO)C12.
What is the InChIKey of [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The InChIKey is ULAUIMDDCUDRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O10/c1-10(2)5-15(24)31-20-16-11(6-22)3-4-13(16)12(8-28-20)9-29-21-19(27)18(26)17(25)14(7-23)30-21/h3,8,10,13-14,16-23,25-27H,4-7,9H2,1-2H3.
What are the key properties of [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate?
[7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate has a molecular weight of 444.48 g/mol, XLogP of -0.81, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate is sourced from PubChem (CID 14251682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).