[(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C26H33F3O6 — CID 11225753

IUPAC[(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1CO[C@@H](OC)[C@@]12C[C@H]1C[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)C[C@H](C)[C@@]1(C)[C@@H]2O
InChIInChI=1S/C26H33F3O6/c1-15-11-19(35-21(31)25(33-5,26(27,28)29)17-9-7-6-8-10-17)12-18-13-24(20(30)23(15,18)3)16(2)14-34-22(24)32-4/h6-10,15,18-20,22,30H,2,11-14H2,1,3-5H3/t15-,18+,19+,20-,22+,23+,24-,25+/m0/s1
InChIKeySOKDNFPPEPNVJW-RBRPIHROSA-N
MW498.54 g/mol
LogP4.36
Rot. Bonds5

About [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11225753) has the molecular formula C26H33F3O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11225753
Molecular FormulaC26H33F3O6
Molecular Weight498.54 g/mol
Exact Mass498.22
IUPAC Name[(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1CO[C@@H](OC)[C@@]12C[C@H]1C[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)C[C@H](C)[C@@]1(C)[C@@H]2O
InChIInChI=1S/C26H33F3O6/c1-15-11-19(35-21(31)25(33-5,26(27,28)29)17-9-7-6-8-10-17)12-18-13-24(20(30)23(15,18)3)16(2)14-34-22(24)32-4/h6-10,15,18-20,22,30H,2,11-14H2,1,3-5H3/t15-,18+,19+,20-,22+,23+,24-,25+/m0/s1
InChIKeySOKDNFPPEPNVJW-RBRPIHROSA-N
XLogP4.36
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-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 [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11225753) is [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C1CO[C@@H](OC)[C@@]12C[C@H]1C[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)C[C@H](C)[C@@]1(C)[C@@H]2O.
What is the InChIKey of [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is SOKDNFPPEPNVJW-RBRPIHROSA-N. The full InChI is InChI=1S/C26H33F3O6/c1-15-11-19(35-21(31)25(33-5,26(27,28)29)17-9-7-6-8-10-17)12-18-13-24(20(30)23(15,18)3)16(2)14-34-22(24)32-4/h6-10,15,18-20,22,30H,2,11-14H2,1,3-5H3/t15-,18+,19+,20-,22+,23+,24-,25+/m0/s1.
What are the key properties of [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 498.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,2'R,3aS,5R,7S,7aR)-1-hydroxy-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11225753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).