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

C31H30F6O9 — CID 44596944

IUPAC[(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-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]2O)[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H30F6O9/c1-17-15-16-21(45-25(40)28(42-3,30(32,33)34)19-11-7-5-8-12-19)22(38)27(17)23(18(2)44-24(27)39)46-26(41)29(43-4,31(35,36)37)20-13-9-6-10-14-20/h5-14,17,21-23,38H,2,15-16H2,1,3-4H3/t17-,21+,22-,23+,27-,28-,29-/m1/s1
InChIKeyPHISYYFQPNNQGZ-IOQKDPDXSA-N
MW660.56 g/mol
LogP4.87
Rot. Bonds8

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

[(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 44596944) has the molecular formula C31H30F6O9 and a molecular weight of 660.56 g/mol. Its IUPAC name is [(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID44596944
Molecular FormulaC31H30F6O9
Molecular Weight660.56 g/mol
Exact Mass660.18
IUPAC Name[(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-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]2O)[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H30F6O9/c1-17-15-16-21(45-25(40)28(42-3,30(32,33)34)19-11-7-5-8-12-19)22(38)27(17)23(18(2)44-24(27)39)46-26(41)29(43-4,31(35,36)37)20-13-9-6-10-14-20/h5-14,17,21-23,38H,2,15-16H2,1,3-4H3/t17-,21+,22-,23+,27-,28-,29-/m1/s1
InChIKeyPHISYYFQPNNQGZ-IOQKDPDXSA-N
XLogP4.87
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 44596944) is [(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-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]2O)[C@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PHISYYFQPNNQGZ-IOQKDPDXSA-N. The full InChI is InChI=1S/C31H30F6O9/c1-17-15-16-21(45-25(40)28(42-3,30(32,33)34)19-11-7-5-8-12-19)22(38)27(17)23(18(2)44-24(27)39)46-26(41)29(43-4,31(35,36)37)20-13-9-6-10-14-20/h5-14,17,21-23,38H,2,15-16H2,1,3-4H3/t17-,21+,22-,23+,27-,28-,29-/m1/s1.
What are the key properties of [(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 660.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 44596944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).