ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate

C16H28O5 — CID 15059847

IUPACethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H](OC)[C@@H]1CCCCCCCO
InChIInChI=1S/C16H28O5/c1-4-20-15(18)14-12(2)21-16(19-3)13(14)10-8-6-5-7-9-11-17/h13,16-17H,4-11H2,1-3H3/t13-,16-/m1/s1
InChIKeyXHPILHFHEVDDEC-CZUORRHYSA-N
MW300.39 g/mol
LogP2.78
Rot. Bonds10

About ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate

ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 15059847) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
PubChem CID15059847
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Nameethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H](OC)[C@@H]1CCCCCCCO
InChIInChI=1S/C16H28O5/c1-4-20-15(18)14-12(2)21-16(19-3)13(14)10-8-6-5-7-9-11-17/h13,16-17H,4-11H2,1-3H3/t13-,16-/m1/s1
InChIKeyXHPILHFHEVDDEC-CZUORRHYSA-N
XLogP2.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[(1R)-1-hydroxy-8-methyl-6-oxodecyl]-3-methyl-2H-furan-5-one
CID 132570971
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
2-(1'-Hydroxyl-6'-oxo-8'-methyldecyl)-3-methyl-4-hydroxybut-2-en-1,4-olide
CID 163108423
2-hydroxy-4-(1-hydroxy-4-methylhexyl)-3-methyl-2H-furan-5-one
CID 24123411
ethyl 2-[3-(2-hydroxy-5-oxo-2H-furan-3-yl)propyl]dodecanoate
CID 15037099
ethyl 2-(2-hydroxy-5-oxo-2H-furan-3-yl)tetradecanoate
CID 18949921
Ethyl 3-hexyl-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 25100326
Ethyl 3-decyl-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 69242468
Ethyl 2-methoxy-5-methyl-3-(3-methylbutanoyl)-2,3-dihydrofuran-4-carboxylate
CID 69242481

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate (CID 15059847) is ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(C)O[C@@H](OC)[C@@H]1CCCCCCCO.
What is the InChIKey of ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is XHPILHFHEVDDEC-CZUORRHYSA-N. The full InChI is InChI=1S/C16H28O5/c1-4-20-15(18)14-12(2)21-16(19-3)13(14)10-8-6-5-7-9-11-17/h13,16-17H,4-11H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate?
ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 300.39 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 15059847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).