methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate

C23H32O4 — CID 101004450

IUPACmethyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C23H32O4/c1-18(9-8-10-19(2)15-22(24)25-4)13-14-21-23(3,27-21)17-26-16-20-11-6-5-7-12-20/h5-7,9,11-12,15,21H,8,10,13-14,16-17H2,1-4H3/b18-9+,19-15+/t21-,23-/m0/s1
InChIKeySUFUVEYCLKTMNJ-VXFYOEPUSA-N
MW372.51 g/mol
LogP4.99
Rot. Bonds11

About methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate

methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate (PubChem CID 101004450) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
PubChem CID101004450
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Namemethyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C23H32O4/c1-18(9-8-10-19(2)15-22(24)25-4)13-14-21-23(3,27-21)17-26-16-20-11-6-5-7-12-20/h5-7,9,11-12,15,21H,8,10,13-14,16-17H2,1-4H3/b18-9+,19-15+/t21-,23-/m0/s1
InChIKeySUFUVEYCLKTMNJ-VXFYOEPUSA-N
XLogP4.99
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
CID 85059476
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
methyl (2Z,6E)-7,11-dimethyl-10-oxo-12-phenylmethoxy-3-(trimethylsilylmethyl)dodeca-2,6-dienoate
CID 10670978
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
phenyl (E)-6-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-4-methylhex-3-enoate
CID 44518437
(2E,6E,10E)-2,6,10-trimethyl-12-phenylmethoxydodeca-2,6,10-trien-1-ol
CID 11163277

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate (CID 101004450) is methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate is COC(=O)/C=C(\C)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)COCc1ccccc1.
What is the InChIKey of methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate?
The InChIKey is SUFUVEYCLKTMNJ-VXFYOEPUSA-N. The full InChI is InChI=1S/C23H32O4/c1-18(9-8-10-19(2)15-22(24)25-4)13-14-21-23(3,27-21)17-26-16-20-11-6-5-7-12-20/h5-7,9,11-12,15,21H,8,10,13-14,16-17H2,1-4H3/b18-9+,19-15+/t21-,23-/m0/s1.
What are the key properties of methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate?
methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate has a molecular weight of 372.51 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate is sourced from PubChem (CID 101004450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).