methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate

C16H21NO5 — CID 123635926

IUPACmethyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate
SMILESCOC(=O)C=CC[C@H](COCc1ccccc1)OCCN=O
InChIInChI=1S/C16H21NO5/c1-20-16(18)9-5-8-15(22-11-10-17-19)13-21-12-14-6-3-2-4-7-14/h2-7,9,15H,8,10-13H2,1H3/t15-/m1/s1
InChIKeySPBLGTSQOAYOSW-OAHLLOKOSA-N
MW307.35 g/mol
LogP2.47
Rot. Bonds11

About methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate

methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate (PubChem CID 123635926) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate
PubChem CID123635926
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate
SMILESCOC(=O)C=CC[C@H](COCc1ccccc1)OCCN=O
InChIInChI=1S/C16H21NO5/c1-20-16(18)9-5-8-15(22-11-10-17-19)13-21-12-14-6-3-2-4-7-14/h2-7,9,15H,8,10-13H2,1H3/t15-/m1/s1
InChIKeySPBLGTSQOAYOSW-OAHLLOKOSA-N
XLogP2.47
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
(E,5S)-5-methoxy-6-phenylmethoxyhex-2-en-1-ol
CID 135076282
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
methyl (E)-3-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]oxyprop-2-enoate
CID 10894529
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
tert-butyl N-[2-(1-hydroxy-3-phenylmethoxypropan-2-yl)oxyethyl]carbamate
CID 86645501
N-[3-[(2R)-1-phenylmethoxypent-4-en-2-yl]oxypropyl]hydroxylamine
CID 166843275
(E,5R)-5-[(2E)-2-hydroxyiminoethoxy]-6-phenylmethoxyhex-2-en-1-ol
CID 134967032

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate?
The IUPAC name of methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate (CID 123635926) is methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate.
What is the SMILES notation for methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate?
The canonical SMILES for methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate is COC(=O)C=CC[C@H](COCc1ccccc1)OCCN=O.
What is the InChIKey of methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate?
The InChIKey is SPBLGTSQOAYOSW-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21NO5/c1-20-16(18)9-5-8-15(22-11-10-17-19)13-21-12-14-6-3-2-4-7-14/h2-7,9,15H,8,10-13H2,1H3/t15-/m1/s1.
What are the key properties of methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate?
methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 2.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-(2-nitrosoethoxy)-6-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 123635926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).