[(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C41H37F9O11 — CID 44597041

IUPAC[(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1OC(=O)[C@@]2([C@H](C)CC[C@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)[C@H]2OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C41H37F9O11/c1-23-21-22-28(59-32(52)36(55-3,39(42,43)44)25-15-9-6-10-16-25)30(61-34(54)38(57-5,41(48,49)50)27-19-13-8-14-20-27)35(23)29(24(2)58-31(35)51)60-33(53)37(56-4,40(45,46)47)26-17-11-7-12-18-26/h6-20,23,28-30H,2,21-22H2,1,3-5H3/t23-,28+,29+,30-,35+,36+,37+,38+/m1/s1
InChIKeyUNJJYRABZWRTON-PAPPFVLBSA-N
MW876.72 g/mol
LogP7.52
Rot. Bonds12

About [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 44597041) has the molecular formula C41H37F9O11 and a molecular weight of 876.72 g/mol. Its IUPAC name is [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID44597041
Molecular FormulaC41H37F9O11
Molecular Weight876.72 g/mol
Exact Mass876.22
IUPAC Name[(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1OC(=O)[C@@]2([C@H](C)CC[C@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)[C@H]2OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C41H37F9O11/c1-23-21-22-28(59-32(52)36(55-3,39(42,43)44)25-15-9-6-10-16-25)30(61-34(54)38(57-5,41(48,49)50)27-19-13-8-14-20-27)35(23)29(24(2)58-31(35)51)60-33(53)37(56-4,40(45,46)47)26-17-11-7-12-18-26/h6-20,23,28-30H,2,21-22H2,1,3-5H3/t23-,28+,29+,30-,35+,36+,37+,38+/m1/s1
InChIKeyUNJJYRABZWRTON-PAPPFVLBSA-N
XLogP7.52
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.72
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 44597041) is [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C1OC(=O)[C@@]2([C@H](C)CC[C@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)[C@H]2OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)[C@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is UNJJYRABZWRTON-PAPPFVLBSA-N. The full InChI is InChI=1S/C41H37F9O11/c1-23-21-22-28(59-32(52)36(55-3,39(42,43)44)25-15-9-6-10-16-25)30(61-34(54)38(57-5,41(48,49)50)27-19-13-8-14-20-27)35(23)29(24(2)58-31(35)51)60-33(53)37(56-4,40(45,46)47)26-17-11-7-12-18-26/h6-20,23,28-30H,2,21-22H2,1,3-5H3/t23-,28+,29+,30-,35+,36+,37+,38+/m1/s1.
What are the key properties of [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 876.72 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S,7S,10R)-10-methyl-3-methylidene-1-oxo-4,6-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-2-oxaspiro[4.5]decan-7-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 44597041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).