methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate

C17H32O4 — CID 127043573

IUPACmethyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate
SMILESCCCCCC[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C17H32O4/c1-5-8-9-10-11-17(7-3)13-14(6-2)15(20-21-17)12-16(18)19-4/h14-15H,5-13H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyNMMGVULGJAPPLU-YQQAZPJKSA-N
MW300.44 g/mol
LogP4.42
Rot. Bonds9

About methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate (PubChem CID 127043573) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate
PubChem CID127043573
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate
SMILESCCCCCC[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C17H32O4/c1-5-8-9-10-11-17(7-3)13-14(6-2)15(20-21-17)12-16(18)19-4/h14-15H,5-13H2,1-4H3/t14-,15-,17+/m0/s1
InChIKeyNMMGVULGJAPPLU-YQQAZPJKSA-N
XLogP4.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate (CID 127043573) is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate is CCCCCC[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate?
The InChIKey is NMMGVULGJAPPLU-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-8-9-10-11-17(7-3)13-14(6-2)15(20-21-17)12-16(18)19-4/h14-15H,5-13H2,1-4H3/t14-,15-,17+/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate has a molecular weight of 300.44 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-hexyldioxan-3-yl]acetate is sourced from PubChem (CID 127043573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).