methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate

C19H32O5 — CID 44585485

IUPACmethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate
SMILESCC/C(=C\[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1)[C@H]1O[C@H]1CC
InChIInChI=1S/C19H32O5/c1-6-13-11-19(9-4,24-23-16(13)10-17(20)21-5)12-14(7-2)18-15(8-3)22-18/h12-13,15-16,18H,6-11H2,1-5H3/b14-12+/t13-,15-,16-,18+,19+/m0/s1
InChIKeyCFXNHQNIKKFEDQ-LSWVZCMGSA-N
MW340.46 g/mol
LogP3.96
Rot. Bonds8

About methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate (PubChem CID 44585485) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate
PubChem CID44585485
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namemethyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate
SMILESCC/C(=C\[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1)[C@H]1O[C@H]1CC
InChIInChI=1S/C19H32O5/c1-6-13-11-19(9-4,24-23-16(13)10-17(20)21-5)12-14(7-2)18-15(8-3)22-18/h12-13,15-16,18H,6-11H2,1-5H3/b14-12+/t13-,15-,16-,18+,19+/m0/s1
InChIKeyCFXNHQNIKKFEDQ-LSWVZCMGSA-N
XLogP3.96
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate (CID 44585485) is methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate is CC/C(=C\[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1)[C@H]1O[C@H]1CC.
What is the InChIKey of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate?
The InChIKey is CFXNHQNIKKFEDQ-LSWVZCMGSA-N. The full InChI is InChI=1S/C19H32O5/c1-6-13-11-19(9-4,24-23-16(13)10-17(20)21-5)12-14(7-2)18-15(8-3)22-18/h12-13,15-16,18H,6-11H2,1-5H3/b14-12+/t13-,15-,16-,18+,19+/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate has a molecular weight of 340.46 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-2-[(2R,3S)-3-ethyloxiran-2-yl]but-1-enyl]dioxan-3-yl]acetate is sourced from PubChem (CID 44585485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).