[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate

C30H37F3O7 — CID 67730910

IUPAC[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate
SMILESC[C@H]1C=CC2=C[C@@H](O)C[C@H](OC(=O)C(C)(C)OCc3ccc(C(F)(F)F)cc3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C30H37F3O7/c1-17-4-7-19-12-21(34)14-25(27(19)24(17)11-10-23-13-22(35)15-26(36)39-23)40-28(37)29(2,3)38-16-18-5-8-20(9-6-18)30(31,32)33/h4-9,12,17,21-25,27,34-35H,10-11,13-16H2,1-3H3/t17-,21+,22+,23+,24-,25-,27-/m0/s1
InChIKeyYISXQFPTSHHHMC-UALXOXTPSA-N
MW566.61 g/mol
LogP4.89
Rot. Bonds8

About [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate

[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate (PubChem CID 67730910) has the molecular formula C30H37F3O7 and a molecular weight of 566.61 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate
PubChem CID67730910
Molecular FormulaC30H37F3O7
Molecular Weight566.61 g/mol
Exact Mass566.25
IUPAC Name[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate
SMILESC[C@H]1C=CC2=C[C@@H](O)C[C@H](OC(=O)C(C)(C)OCc3ccc(C(F)(F)F)cc3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C30H37F3O7/c1-17-4-7-19-12-21(34)14-25(27(19)24(17)11-10-23-13-22(35)15-26(36)39-23)40-28(37)29(2,3)38-16-18-5-8-20(9-6-18)30(31,32)33/h4-9,12,17,21-25,27,34-35H,10-11,13-16H2,1-3H3/t17-,21+,22+,23+,24-,25-,27-/m0/s1
InChIKeyYISXQFPTSHHHMC-UALXOXTPSA-N
XLogP4.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate (CID 67730910) is [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate is C[C@H]1C=CC2=C[C@@H](O)C[C@H](OC(=O)C(C)(C)OCc3ccc(C(F)(F)F)cc3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate?
The InChIKey is YISXQFPTSHHHMC-UALXOXTPSA-N. The full InChI is InChI=1S/C30H37F3O7/c1-17-4-7-19-12-21(34)14-25(27(19)24(17)11-10-23-13-22(35)15-26(36)39-23)40-28(37)29(2,3)38-16-18-5-8-20(9-6-18)30(31,32)33/h4-9,12,17,21-25,27,34-35H,10-11,13-16H2,1-3H3/t17-,21+,22+,23+,24-,25-,27-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate?
[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate has a molecular weight of 566.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate is sourced from PubChem (CID 67730910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).