methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

C19H28O12 — CID 18759764

IUPACmethyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)CC2(C)OC(C)=O
InChIInChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3
InChIKeyARFRZOLTIRQFCI-UHFFFAOYSA-N
MW448.42 g/mol
LogP-2.47
Rot. Bonds5

About methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 18759764) has the molecular formula C19H28O12 and a molecular weight of 448.42 g/mol. Its IUPAC name is methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID18759764
Molecular FormulaC19H28O12
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Namemethyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)CC2(C)OC(C)=O
InChIInChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3
InChIKeyARFRZOLTIRQFCI-UHFFFAOYSA-N
XLogP-2.47
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 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 methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 18759764) is methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)CC2(C)OC(C)=O.
What is the InChIKey of methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is ARFRZOLTIRQFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3.
What are the key properties of methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 448.42 g/mol, XLogP of -2.47, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyloxy-5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 18759764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).