[(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-[(4-fluorophenyl)methoxy]-2-methylpropanoate

C29H37FO7 — CID 54529933

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-[(4-fluorophenyl)methoxy]-2-methylpropanoate
SMILESC[C@H]1C=CC2=C[C@@H](O)C[C@H](OC(=O)C(C)(C)OCc3ccc(F)cc3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H37FO7/c1-17-4-7-19-12-21(31)14-25(27(19)24(17)11-10-23-13-22(32)15-26(33)36-23)37-28(34)29(2,3)35-16-18-5-8-20(30)9-6-18/h4-9,12,17,21-25,27,31-32H,10-11,13-16H2,1-3H3/t17-,21+,22+,23+,24-,25-,27-/m0/s1
InChIKeyYVUBTPHJESDNRD-UALXOXTPSA-N
MW516.61 g/mol
LogP4.01
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-[(4-fluorophenyl)methoxy]-2-methylpropanoate

[(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-[(4-fluorophenyl)methoxy]-2-methylpropanoate (PubChem CID 54529933) has the molecular formula C29H37FO7 and a molecular weight of 516.61 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-[(4-fluorophenyl)methoxy]-2-methylpropanoate.

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-[(4-fluorophenyl)methoxy]-2-methylpropanoate
PubChem CID54529933
Molecular FormulaC29H37FO7
Molecular Weight516.61 g/mol
Exact Mass516.25
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-[(4-fluorophenyl)methoxy]-2-methylpropanoate
SMILESC[C@H]1C=CC2=C[C@@H](O)C[C@H](OC(=O)C(C)(C)OCc3ccc(F)cc3)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H37FO7/c1-17-4-7-19-12-21(31)14-25(27(19)24(17)11-10-23-13-22(32)15-26(33)36-23)37-28(34)29(2,3)35-16-18-5-8-20(30)9-6-18/h4-9,12,17,21-25,27,31-32H,10-11,13-16H2,1-3H3/t17-,21+,22+,23+,24-,25-,27-/m0/s1
InChIKeyYVUBTPHJESDNRD-UALXOXTPSA-N
XLogP4.01
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.01
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-[(4-fluorophenyl)methoxy]-2-methylpropanoate 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-[(4-fluorophenyl)methoxy]-2-methylpropanoate?
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-[(4-fluorophenyl)methoxy]-2-methylpropanoate (CID 54529933) 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-[(4-fluorophenyl)methoxy]-2-methylpropanoate.
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-[(4-fluorophenyl)methoxy]-2-methylpropanoate?
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-[(4-fluorophenyl)methoxy]-2-methylpropanoate is C[C@H]1C=CC2=C[C@@H](O)C[C@H](OC(=O)C(C)(C)OCc3ccc(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-[(4-fluorophenyl)methoxy]-2-methylpropanoate?
The InChIKey is YVUBTPHJESDNRD-UALXOXTPSA-N. The full InChI is InChI=1S/C29H37FO7/c1-17-4-7-19-12-21(31)14-25(27(19)24(17)11-10-23-13-22(32)15-26(33)36-23)37-28(34)29(2,3)35-16-18-5-8-20(30)9-6-18/h4-9,12,17,21-25,27,31-32H,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-[(4-fluorophenyl)methoxy]-2-methylpropanoate?
[(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-[(4-fluorophenyl)methoxy]-2-methylpropanoate has a molecular weight of 516.61 g/mol, XLogP of 4.01, 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-[(4-fluorophenyl)methoxy]-2-methylpropanoate is sourced from PubChem (CID 54529933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).