methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate

C21H40O4 — CID 118711423

IUPACmethyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
SMILESCCCCC(C)C[C@H](CC)C[C@@]1(C)C[C@H](CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C21H40O4/c1-7-10-11-16(4)12-17(8-2)14-21(5)15-18(9-3)19(24-25-21)13-20(22)23-6/h16-19H,7-15H2,1-6H3/t16?,17-,18-,19+,21-/m0/s1
InChIKeyPVDHZAKYWJYCOD-ISHSYCIMSA-N
MW356.55 g/mol
LogP5.69
Rot. Bonds11

About methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate

methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate (PubChem CID 118711423) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
PubChem CID118711423
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namemethyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
SMILESCCCCC(C)C[C@H](CC)C[C@@]1(C)C[C@H](CC)[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C21H40O4/c1-7-10-11-16(4)12-17(8-2)14-21(5)15-18(9-3)19(24-25-21)13-20(22)23-6/h16-19H,7-15H2,1-6H3/t16?,17-,18-,19+,21-/m0/s1
InChIKeyPVDHZAKYWJYCOD-ISHSYCIMSA-N
XLogP5.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate (CID 118711423) is methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate is CCCCC(C)C[C@H](CC)C[C@@]1(C)C[C@H](CC)[C@@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate?
The InChIKey is PVDHZAKYWJYCOD-ISHSYCIMSA-N. The full InChI is InChI=1S/C21H40O4/c1-7-10-11-16(4)12-17(8-2)14-21(5)15-18(9-3)19(24-25-21)13-20(22)23-6/h16-19H,7-15H2,1-6H3/t16?,17-,18-,19+,21-/m0/s1.
What are the key properties of methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate?
methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate has a molecular weight of 356.55 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate is sourced from PubChem (CID 118711423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).