ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate

C16H28O4 — CID 135078593

IUPACethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCC[C@H]1C(C(=O)OCC)=C(C)OC(O)[C@@H]1C(C)C
InChIInChI=1S/C16H28O4/c1-6-8-9-12-13(10(3)4)16(18)20-11(5)14(12)15(17)19-7-2/h10,12-13,16,18H,6-9H2,1-5H3/t12-,13-,16?/m1/s1
InChIKeyQOIOPEWOHPSNMH-SXMVJOELSA-N
MW284.40 g/mol
LogP3.25
Rot. Bonds6

About ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate

ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 135078593) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID135078593
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCC[C@H]1C(C(=O)OCC)=C(C)OC(O)[C@@H]1C(C)C
InChIInChI=1S/C16H28O4/c1-6-8-9-12-13(10(3)4)16(18)20-11(5)14(12)15(17)19-7-2/h10,12-13,16,18H,6-9H2,1-5H3/t12-,13-,16?/m1/s1
InChIKeyQOIOPEWOHPSNMH-SXMVJOELSA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate 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

Asterolaurin F
CID 46880219
(2R)-4-[(4S)-1-[(5R)-2,4-dihydroxy-5-methyl-2,5-dihydrofuran-3-yl]-4-hydroxyhexyl]-3-hydroxy-2-methyl-2H-furan-5-one
CID 155529857
Dihydroepiheveadride
CID 10065465
ethyl 2-hydroxy-3-propyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269523
methyl (2R,4R)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506617
methyl (2R,4S)-2-butoxy-6-methyl-4-pentyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506618
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
CID 102596020
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 102596022
5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
CID 135078594
5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
CID 135078596
2-hydroxy-7-methyl-4-nonyl-3-octyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164186
ethyl 3-(2-hydroxy-5-oxo-2H-furan-3-yl)pentadecanoate
CID 9929226

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate (CID 135078593) is ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate is CCCC[C@H]1C(C(=O)OCC)=C(C)OC(O)[C@@H]1C(C)C.
What is the InChIKey of ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is QOIOPEWOHPSNMH-SXMVJOELSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-8-9-12-13(10(3)4)16(18)20-11(5)14(12)15(17)19-7-2/h10,12-13,16,18H,6-9H2,1-5H3/t12-,13-,16?/m1/s1.
What are the key properties of ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 135078593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).