[(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane

C29H32F5N2O5P — CID 90261782

IUPAC[(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane
SMILESCO[C@@H]1C(PC)[C@@H](OC)[C@H](C)O[C@H]1OC1Cc2ccc(-c3ccn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2C1
InChIInChI=1S/C29H32F5N2O5P/c1-16-24(37-2)26(42-4)25(38-3)27(39-16)40-22-14-17-5-6-18(13-19(17)15-22)23-11-12-36(35-23)20-7-9-21(10-8-20)41-29(33,34)28(30,31)32/h5-13,16,22,24-27,42H,14-15H2,1-4H3/t16-,22?,24-,25+,26?,27-/m0/s1
InChIKeyIPDCKZUECSNEGO-WYHDROCNSA-N
MW614.55 g/mol
LogP6.01
Rot. Bonds9

About [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane

[(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane (PubChem CID 90261782) has the molecular formula C29H32F5N2O5P and a molecular weight of 614.55 g/mol. Its IUPAC name is [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane.

Molecular Properties

Compound Name[(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane
PubChem CID90261782
Molecular FormulaC29H32F5N2O5P
Molecular Weight614.55 g/mol
Exact Mass614.20
IUPAC Name[(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane
SMILESCO[C@@H]1C(PC)[C@@H](OC)[C@H](C)O[C@H]1OC1Cc2ccc(-c3ccn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2C1
InChIInChI=1S/C29H32F5N2O5P/c1-16-24(37-2)26(42-4)25(38-3)27(39-16)40-22-14-17-5-6-18(13-19(17)15-22)23-11-12-36(35-23)20-7-9-21(10-8-20)41-29(33,34)28(30,31)32/h5-13,16,22,24-27,42H,14-15H2,1-4H3/t16-,22?,24-,25+,26?,27-/m0/s1
InChIKeyIPDCKZUECSNEGO-WYHDROCNSA-N
XLogP6.01
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole
CID 59441467
(E)-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
CID 172933748
4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine
CID 91560481
(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3-methoxy-6-methyl-5-propoxyoxan-2-yl]oxy-1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine
CID 122576621
methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate
CID 87430423
[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 122576640
(E)-1-[4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
CID 122576597
4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-N-[(2S,3S,4S,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxybenzamide
CID 87430440
N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyacetamide
CID 56848036
1-[(5-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
CID 118898392
(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine
CID 122576608
1,3-bis(4-methylphenyl)pyrazole
CID 163429464

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane?
The IUPAC name of [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane (CID 90261782) is [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane.
What is the SMILES notation for [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane?
The canonical SMILES for [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane is CO[C@@H]1C(PC)[C@@H](OC)[C@H](C)O[C@H]1OC1Cc2ccc(-c3ccn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2C1.
What is the InChIKey of [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane?
The InChIKey is IPDCKZUECSNEGO-WYHDROCNSA-N. The full InChI is InChI=1S/C29H32F5N2O5P/c1-16-24(37-2)26(42-4)25(38-3)27(39-16)40-22-14-17-5-6-18(13-19(17)15-22)23-11-12-36(35-23)20-7-9-21(10-8-20)41-29(33,34)28(30,31)32/h5-13,16,22,24-27,42H,14-15H2,1-4H3/t16-,22?,24-,25+,26?,27-/m0/s1.
What are the key properties of [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane?
[(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane has a molecular weight of 614.55 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,6R)-3,5-dimethoxy-2-methyl-6-[[5-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]pyrazol-3-yl]-2,3-dihydro-1H-inden-2-yl]oxy]oxan-4-yl]-methylphosphane is sourced from PubChem (CID 90261782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).