[(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate

C16H28O3 — CID 102298609

IUPAC[(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H]1C=C[C@H](C)[C@@H](OC(=O)C(C)(C)C)O1
InChIInChI=1S/C16H28O3/c1-6-7-8-9-13-11-10-12(2)14(18-13)19-15(17)16(3,4)5/h10-14H,6-9H2,1-5H3/t12-,13+,14+/m0/s1
InChIKeyGFSQVZLDZOWDBK-BFHYXJOUSA-N
MW268.40 g/mol
LogP4.07
Rot. Bonds5

About [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate

[(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate (PubChem CID 102298609) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate
PubChem CID102298609
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H]1C=C[C@H](C)[C@@H](OC(=O)C(C)(C)C)O1
InChIInChI=1S/C16H28O3/c1-6-7-8-9-13-11-10-12(2)14(18-13)19-15(17)16(3,4)5/h10-14H,6-9H2,1-5H3/t12-,13+,14+/m0/s1
InChIKeyGFSQVZLDZOWDBK-BFHYXJOUSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate 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

[(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate
CID 102298614
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
2-heptyl-5-(2-methylpropyl)-2,5-dihydrofuran
CID 21450091
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 11148550
[(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11377633
heptadecyl 2,2-dimethylpropanoate
CID 568514
[(3S,6S)-6-butyl-3,6-dihydro-2H-pyran-3-yl] N-hydroxycarbamate
CID 25139109
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 100926788
2,3-bis[(3-pentyloxiran-2-yl)methyl]terephthalate
CID 18177546

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate (CID 102298609) is [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate is CCCCC[C@@H]1C=C[C@H](C)[C@@H](OC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate?
The InChIKey is GFSQVZLDZOWDBK-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H28O3/c1-6-7-8-9-13-11-10-12(2)14(18-13)19-15(17)16(3,4)5/h10-14H,6-9H2,1-5H3/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate?
[(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate has a molecular weight of 268.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102298609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).