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

C18H32O5 — CID 11994133

IUPACmethyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2S,3S)-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-UXEFIGSDSA-N
MW328.45 g/mol
LogP3.65
Rot. Bonds8

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

methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate (PubChem CID 11994133) 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-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate
PubChem CID11994133
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Namemethyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2S,3S)-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-UXEFIGSDSA-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-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid
CID 46886695
plakoritide Q
CID 11508713
methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate
CID 11994132
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2R,3R)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate
CID 11994269
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1,2,7-trioxaspiro[5.5]undecan-11-yl]acetate
CID 44246248
methyl 2-[(3R,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188865
methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188866
methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate
CID 118711421
methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
CID 118711423
plakoritide Q ME
CID 11552446
Diacarperoxide B
CID 10992296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate (CID 11994133) is methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2S,3S)-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-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2S,3S)-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-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate?
The InChIKey is KPVMKCWUJNQQCI-UXEFIGSDSA-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-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate?
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2R)-2-[(2S,3S)-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-[(2S,3S)-3-ethyloxiran-2-yl]butyl]-6-methyldioxan-3-yl]acetate is sourced from PubChem (CID 11994133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).