methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium)

C37H60NO6PY39 — CID 159478413

IUPACmethyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)NCCCCCCOP(C)(=O)O)c(C)c(C)c2O1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C37H60NO6P.39Y/c1-27(2)17-14-18-28(3)19-15-20-29(4)21-16-23-37(8)24-22-33-32(7)34(30(5)31(6)35(33)44-37)43-36(39)38-25-12-10-11-13-26-42-45(9,40)41;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h17,19,21H,10-16,18,20,22-26H2,1-9H3,(H,38,39)(H,40,41);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/b28-19+,29-21+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t37-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......................................./s1
InChIKeyKPFXVGWIWBAATG-HFCGEREUSA-N
MW4113.20 g/mol
LogP10.28
Rot. Bonds18

About methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium)

methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium) (PubChem CID 159478413) has the molecular formula C37H60NO6PY39 and a molecular weight of 4113.20 g/mol. Its IUPAC name is methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium).

Molecular Properties

Compound Namemethyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium)
PubChem CID159478413
Molecular FormulaC37H60NO6PY39
Molecular Weight4113.20 g/mol
Exact Mass4112.74
IUPAC Namemethyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)NCCCCCCOP(C)(=O)O)c(C)c(C)c2O1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C37H60NO6P.39Y/c1-27(2)17-14-18-28(3)19-15-20-29(4)21-16-23-37(8)24-22-33-32(7)34(30(5)31(6)35(33)44-37)43-36(39)38-25-12-10-11-13-26-42-45(9,40)41;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h17,19,21H,10-16,18,20,22-26H2,1-9H3,(H,38,39)(H,40,41);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/b28-19+,29-21+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t37-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......................................./s1
InChIKeyKPFXVGWIWBAATG-HFCGEREUSA-N
XLogP10.28
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004113.20
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium) with MolForge

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Related Compounds

methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid
CID 159478414
4-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid
CID 101434536
[2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride
CID 10164844
CID 175265599
CID 175265599
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-(2-methoxyethoxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene
CID 10049134
2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate
CID 53234757
[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
CID 163240134
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]terephthalic acid
CID 67350142
(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
CID 163193306
3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one
CID 158491456
(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 144558587
(2R)-2-[(3E)-8,8-difluoro-4-methylocta-3,7-dienyl]-2,5,6,7,8-pentamethyl-3,4-dihydrochromene
CID 159207138

Frequently Asked Questions

What is the IUPAC name of methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium)?
The IUPAC name of methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium) (CID 159478413) is methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium).
What is the SMILES notation for methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium)?
The canonical SMILES for methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium) is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)NCCCCCCOP(C)(=O)O)c(C)c(C)c2O1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium)?
The InChIKey is KPFXVGWIWBAATG-HFCGEREUSA-N. The full InChI is InChI=1S/C37H60NO6P.39Y/c1-27(2)17-14-18-28(3)19-15-20-29(4)21-16-23-37(8)24-22-33-32(7)34(30(5)31(6)35(33)44-37)43-36(39)38-25-12-10-11-13-26-42-45(9,40)41;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h17,19,21H,10-16,18,20,22-26H2,1-9H3,(H,38,39)(H,40,41);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/b28-19+,29-21+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t37-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......................................./s1.
What are the key properties of methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium)?
methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium) has a molecular weight of 4113.20 g/mol, XLogP of 10.28, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid;(yttrium) is sourced from PubChem (CID 159478413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).