methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate

C17H19NO6 — CID 88508147

IUPACmethyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate
SMILESCOC(=O)C1C(C)OC(=O)C(C)(N=C=O)C1OCc1ccccc1
InChIInChI=1S/C17H19NO6/c1-11-13(15(20)22-3)14(17(2,18-10-19)16(21)24-11)23-9-12-7-5-4-6-8-12/h4-8,11,13-14H,9H2,1-3H3
InChIKeyYFTHZYNFIMEUPC-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.40
Rot. Bonds5

About methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate

methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate (PubChem CID 88508147) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate
PubChem CID88508147
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namemethyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate
SMILESCOC(=O)C1C(C)OC(=O)C(C)(N=C=O)C1OCc1ccccc1
InChIInChI=1S/C17H19NO6/c1-11-13(15(20)22-3)14(17(2,18-10-19)16(21)24-11)23-9-12-7-5-4-6-8-12/h4-8,11,13-14H,9H2,1-3H3
InChIKeyYFTHZYNFIMEUPC-UHFFFAOYSA-N
XLogP1.40
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
CID 14055711
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167710925
tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate
CID 101155801
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
methyl (2R,4R)-6-oxo-4-phenylmethoxyoxane-2-carboxylate
CID 23255946
N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
(2R,3R,4R)-2,3-dimethyl-4-phenylmethoxy-3,4-dihydro-2H-pyran
CID 118517725
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546
[(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid
CID 118599583
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid
CID 14161425

Frequently Asked Questions

What is the IUPAC name of methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate?
The IUPAC name of methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate (CID 88508147) is methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate.
What is the SMILES notation for methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate?
The canonical SMILES for methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate is COC(=O)C1C(C)OC(=O)C(C)(N=C=O)C1OCc1ccccc1.
What is the InChIKey of methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate?
The InChIKey is YFTHZYNFIMEUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-11-13(15(20)22-3)14(17(2,18-10-19)16(21)24-11)23-9-12-7-5-4-6-8-12/h4-8,11,13-14H,9H2,1-3H3.
What are the key properties of methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate?
methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-isocyanato-2,5-dimethyl-6-oxo-4-phenylmethoxyoxane-3-carboxylate is sourced from PubChem (CID 88508147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).