methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate

C16H26O4 — CID 44542228

IUPACmethyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C16H26O4/c1-11(8-9-12-15(2,3)19-12)7-6-10-16(4)13(20-16)14(17)18-5/h7,12-13H,6,8-10H2,1-5H3/b11-7+/t12-,13+,16+/m1/s1
InChIKeyPNZGAJXFVAMMGM-ISGOXSRDSA-N
MW282.38 g/mol
LogP3.00
Rot. Bonds7

About methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate

methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate (PubChem CID 44542228) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate
PubChem CID44542228
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C16H26O4/c1-11(8-9-12-15(2,3)19-12)7-6-10-16(4)13(20-16)14(17)18-5/h7,12-13H,6,8-10H2,1-5H3/b11-7+/t12-,13+,16+/m1/s1
InChIKeyPNZGAJXFVAMMGM-ISGOXSRDSA-N
XLogP3.00
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate (CID 44542228) is methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate is COC(=O)[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]1OC1(C)C.
What is the InChIKey of methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate?
The InChIKey is PNZGAJXFVAMMGM-ISGOXSRDSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(8-9-12-15(2,3)19-12)7-6-10-16(4)13(20-16)14(17)18-5/h7,12-13H,6,8-10H2,1-5H3/b11-7+/t12-,13+,16+/m1/s1.
What are the key properties of methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate?
methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 44542228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).