ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate

C22H38O4 — CID 24938715

IUPACethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=CCCCCCCC[C@H]1C(O)OC(C)=C(C(=O)OCC)[C@@H]1CCCC
InChIInChI=1S/C22H38O4/c1-5-8-10-11-12-13-14-16-19-18(15-9-6-2)20(22(24)25-7-3)17(4)26-21(19)23/h5,18-19,21,23H,1,6-16H2,2-4H3/t18-,19-,21?/m1/s1
InChIKeyLKTURPNMZNEHIJ-AQFHOAJTSA-N
MW366.54 g/mol
LogP5.51
Rot. Bonds13

About ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate

ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 24938715) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID24938715
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Nameethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=CCCCCCCC[C@H]1C(O)OC(C)=C(C(=O)OCC)[C@@H]1CCCC
InChIInChI=1S/C22H38O4/c1-5-8-10-11-12-13-14-16-19-18(15-9-6-2)20(22(24)25-7-3)17(4)26-21(19)23/h5,18-19,21,23H,1,6-16H2,2-4H3/t18-,19-,21?/m1/s1
InChIKeyLKTURPNMZNEHIJ-AQFHOAJTSA-N
XLogP5.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Asterolaurin F
CID 46880219
[(1S,4aS,7R,8E,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
CID 162851303
[(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
CID 163189090
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-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 135078593
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
3-ethyl-2-hydroxy-7-methyl-4-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164183
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
ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate
CID 15037099
methyl 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoate
CID 19433165

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 24938715) is ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate is C=CCCCCCCC[C@H]1C(O)OC(C)=C(C(=O)OCC)[C@@H]1CCCC.
What is the InChIKey of ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is LKTURPNMZNEHIJ-AQFHOAJTSA-N. The full InChI is InChI=1S/C22H38O4/c1-5-8-10-11-12-13-14-16-19-18(15-9-6-2)20(22(24)25-7-3)17(4)26-21(19)23/h5,18-19,21,23H,1,6-16H2,2-4H3/t18-,19-,21?/m1/s1.
What are the key properties of ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 366.54 g/mol, XLogP of 5.51, 13 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-non-8-enyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 24938715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).