(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

C30H39F3O8 — CID 67730945

IUPAC(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
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](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C30H39F3O8/c1-17-4-7-19-12-22(35)14-25(27(19)24(17)11-10-21(34)13-23(36)15-26(37)38)41-28(39)29(2,3)40-16-18-5-8-20(9-6-18)30(31,32)33/h4-9,12,17,21-25,27,34-36H,10-11,13-16H2,1-3H3,(H,37,38)/t17-,21-,22-,23-,24+,25+,27+/m1/s1
InChIKeyCTCAQQGMKFSHGC-FLMLWOEHSA-N
MW584.63 g/mol
LogP4.41
Rot. Bonds12

About (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 67730945) has the molecular formula C30H39F3O8 and a molecular weight of 584.63 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID67730945
Molecular FormulaC30H39F3O8
Molecular Weight584.63 g/mol
Exact Mass584.26
IUPAC Name(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
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](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C30H39F3O8/c1-17-4-7-19-12-22(35)14-25(27(19)24(17)11-10-21(34)13-23(36)15-26(37)38)41-28(39)29(2,3)40-16-18-5-8-20(9-6-18)30(31,32)33/h4-9,12,17,21-25,27,34-36H,10-11,13-16H2,1-3H3,(H,37,38)/t17-,21-,22-,23-,24+,25+,27+/m1/s1
InChIKeyCTCAQQGMKFSHGC-FLMLWOEHSA-N
XLogP4.41
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 67730945) is (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid 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](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is CTCAQQGMKFSHGC-FLMLWOEHSA-N. The full InChI is InChI=1S/C30H39F3O8/c1-17-4-7-19-12-22(35)14-25(27(19)24(17)11-10-21(34)13-23(36)15-26(37)38)41-28(39)29(2,3)40-16-18-5-8-20(9-6-18)30(31,32)33/h4-9,12,17,21-25,27,34-36H,10-11,13-16H2,1-3H3,(H,37,38)/t17-,21-,22-,23-,24+,25+,27+/m1/s1.
What are the key properties of (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 584.63 g/mol, XLogP of 4.41, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 67730945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).