dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate

C17H28O8 — CID 54671503

IUPACdimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate
SMILESCCCCC[C@H]1OC(C(=O)OC)=C(C(=O)OC)[C@@H](O)[C@@]1(C)OCOC
InChIInChI=1S/C17H28O8/c1-6-7-8-9-11-17(2,24-10-21-3)14(18)12(15(19)22-4)13(25-11)16(20)23-5/h11,14,18H,6-10H2,1-5H3/t11-,14-,17+/m1/s1
InChIKeyIPDQKYFNCQHINQ-ZLENFMNRSA-N
MW360.40 g/mol
LogP1.31
Rot. Bonds9

About dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate

dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate (PubChem CID 54671503) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate
PubChem CID54671503
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Namedimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate
SMILESCCCCC[C@H]1OC(C(=O)OC)=C(C(=O)OC)[C@@H](O)[C@@]1(C)OCOC
InChIInChI=1S/C17H28O8/c1-6-7-8-9-11-17(2,24-10-21-3)14(18)12(15(19)22-4)13(25-11)16(20)23-5/h11,14,18H,6-10H2,1-5H3/t11-,14-,17+/m1/s1
InChIKeyIPDQKYFNCQHINQ-ZLENFMNRSA-N
XLogP1.31
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate 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 dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate?
The IUPAC name of dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate (CID 54671503) is dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate is CCCCC[C@H]1OC(C(=O)OC)=C(C(=O)OC)[C@@H](O)[C@@]1(C)OCOC.
What is the InChIKey of dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate?
The InChIKey is IPDQKYFNCQHINQ-ZLENFMNRSA-N. The full InChI is InChI=1S/C17H28O8/c1-6-7-8-9-11-17(2,24-10-21-3)14(18)12(15(19)22-4)13(25-11)16(20)23-5/h11,14,18H,6-10H2,1-5H3/t11-,14-,17+/m1/s1.
What are the key properties of dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate?
dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate has a molecular weight of 360.40 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,4R)-4-hydroxy-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5,6-dicarboxylate is sourced from PubChem (CID 54671503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).