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

C18H32O5 — CID 11994269

IUPACmethyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate
SMILESCC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)[C@H]1O[C@@H]1CC
InChIInChI=1S/C18H32O5/c1-6-12-10-18(4,23-22-15(12)9-16(19)20-5)11-13(7-2)17-14(8-3)21-17/h12-15,17H,6-11H2,1-5H3/t12-,13-,14-,15-,17-,18-/m1/s1
InChIKeyKPVMKCWUJNQQCI-YQCZTZEVSA-N
MW328.45 g/mol
LogP3.65
Rot. Bonds8

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

methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate (PubChem CID 11994269) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate
PubChem CID11994269
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Namemethyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate
SMILESCC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)[C@H]1O[C@@H]1CC
InChIInChI=1S/C18H32O5/c1-6-12-10-18(4,23-22-15(12)9-16(19)20-5)11-13(7-2)17-14(8-3)21-17/h12-15,17H,6-11H2,1-5H3/t12-,13-,14-,15-,17-,18-/m1/s1
InChIKeyKPVMKCWUJNQQCI-YQCZTZEVSA-N
XLogP3.65
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate (CID 11994269) is methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate is CC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)[C@H]1O[C@@H]1CC.
What is the InChIKey of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate?
The InChIKey is KPVMKCWUJNQQCI-YQCZTZEVSA-N. The full InChI is InChI=1S/C18H32O5/c1-6-12-10-18(4,23-22-15(12)9-16(19)20-5)11-13(7-2)17-14(8-3)21-17/h12-15,17H,6-11H2,1-5H3/t12-,13-,14-,15-,17-,18-/m1/s1.
What are the key properties of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate?
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate has a molecular weight of 328.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate is sourced from PubChem (CID 11994269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).