[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate

C29H37FO6 — CID 18635466

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)c2ccc(O)c(F)c2)C1
InChIInChI=1S/C29H37FO6/c1-16-11-18-6-5-17(2)22(9-8-21-14-20(31)15-26(33)35-21)27(18)25(12-16)36-28(34)29(3,4)19-7-10-24(32)23(30)13-19/h5-7,10-11,13,16-17,20-22,25,27,31-32H,8-9,12,14-15H2,1-4H3/t16-,17-,20+,21+,22-,25-,27-/m0/s1
InChIKeyGOALRQPAQGTJCO-DJFJUWPKSA-N
MW500.61 g/mol
LogP4.97
Rot. Bonds6

About [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate (PubChem CID 18635466) has the molecular formula C29H37FO6 and a molecular weight of 500.61 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate
PubChem CID18635466
Molecular FormulaC29H37FO6
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)c2ccc(O)c(F)c2)C1
InChIInChI=1S/C29H37FO6/c1-16-11-18-6-5-17(2)22(9-8-21-14-20(31)15-26(33)35-21)27(18)25(12-16)36-28(34)29(3,4)19-7-10-24(32)23(30)13-19/h5-7,10-11,13,16-17,20-22,25,27,31-32H,8-9,12,14-15H2,1-4H3/t16-,17-,20+,21+,22-,25-,27-/m0/s1
InChIKeyGOALRQPAQGTJCO-DJFJUWPKSA-N
XLogP4.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate (CID 18635466) is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)c2ccc(O)c(F)c2)C1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is GOALRQPAQGTJCO-DJFJUWPKSA-N. The full InChI is InChI=1S/C29H37FO6/c1-16-11-18-6-5-17(2)22(9-8-21-14-20(31)15-26(33)35-21)27(18)25(12-16)36-28(34)29(3,4)19-7-10-24(32)23(30)13-19/h5-7,10-11,13,16-17,20-22,25,27,31-32H,8-9,12,14-15H2,1-4H3/t16-,17-,20+,21+,22-,25-,27-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate?
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate has a molecular weight of 500.61 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(3-fluoro-4-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 18635466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).