2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid

C16H28O8 — CID 131752511

IUPAC2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid
SMILESCC(COC1OC(CO)C(O)C(O)C1O)C1CCC(C)C1C(=O)O
InChIInChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22)
InChIKeyNCBSGBLITRBNGW-UHFFFAOYSA-N
MW348.39 g/mol
LogP-0.81
Rot. Bonds6

About 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid

2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid (PubChem CID 131752511) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid
PubChem CID131752511
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid
SMILESCC(COC1OC(CO)C(O)C(O)C1O)C1CCC(C)C1C(=O)O
InChIInChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22)
InChIKeyNCBSGBLITRBNGW-UHFFFAOYSA-N
XLogP-0.81
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid 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 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid (CID 131752511) is 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid is CC(COC1OC(CO)C(O)C(O)C1O)C1CCC(C)C1C(=O)O.
What is the InChIKey of 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid?
The InChIKey is NCBSGBLITRBNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid?
2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid has a molecular weight of 348.39 g/mol, XLogP of -0.81, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 131752511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).