[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 67731019

IUPAC[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
SMILESCC1C=CC2=CC(O)CC(OC(=O)C(C)(C)OCc3ccc(F)cc3)C2C1CC[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?/m1/s1
InChIKeyYVUBTPHJESDNRD-DROFEEPGSA-N
MW516.61 g/mol
LogP4.01
Rot. Bonds8

About [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

[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 67731019) has the molecular formula C29H37FO7 and a molecular weight of 516.61 g/mol. Its IUPAC name is [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[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 CID67731019
Molecular FormulaC29H37FO7
Molecular Weight516.61 g/mol
Exact Mass516.25
IUPAC Name[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
SMILESCC1C=CC2=CC(O)CC(OC(=O)C(C)(C)OCc3ccc(F)cc3)C2C1CC[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?/m1/s1
InChIKeyYVUBTPHJESDNRD-DROFEEPGSA-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 [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 [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 [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 67731019) is [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 [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 [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 CC1C=CC2=CC(O)CC(OC(=O)C(C)(C)OCc3ccc(F)cc3)C2C1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of [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-DROFEEPGSA-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?/m1/s1.
What are the key properties of [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?
[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 [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 67731019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).