[(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

C23H37FO3 — CID 142818395

IUPAC[(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
SMILESCC[C@H](C)CCCC[C@@H]1[C@@H]2C(=CCC[C@@H]2OC(=O)[C@@H](C)[C@H](C)O)C=C[C@@H]1F
InChIInChI=1S/C23H37FO3/c1-5-15(2)9-6-7-11-19-20(24)14-13-18-10-8-12-21(22(18)19)27-23(26)16(3)17(4)25/h10,13-17,19-22,25H,5-9,11-12H2,1-4H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKeyKOTFVGYMFSOXQQ-SBTDHBFYSA-N
MW380.54 g/mol
LogP5.38
Rot. Bonds9

About [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

[(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 142818395) has the molecular formula C23H37FO3 and a molecular weight of 380.54 g/mol. Its IUPAC name is [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
PubChem CID142818395
Molecular FormulaC23H37FO3
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name[(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
SMILESCC[C@H](C)CCCC[C@@H]1[C@@H]2C(=CCC[C@@H]2OC(=O)[C@@H](C)[C@H](C)O)C=C[C@@H]1F
InChIInChI=1S/C23H37FO3/c1-5-15(2)9-6-7-11-19-20(24)14-13-18-10-8-12-21(22(18)19)27-23(26)16(3)17(4)25/h10,13-17,19-22,25H,5-9,11-12H2,1-4H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKeyKOTFVGYMFSOXQQ-SBTDHBFYSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate with MolForge

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Related Compounds

(3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 10137177
[(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155486030
1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate
CID 67883512
[8-(7-hydroperoxy-3,5-dihydroxyheptyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18714724
7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 23259248
CID 71434257
CID 71434257
(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18666321
[(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate
CID 142193125
(3R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid
CID 69249102
(3R,5R)-7-[(1S,2S,8S,8aR)-8-(2-ethyl-2-methylbutanoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18666317
7-[8-(2-ethyl-2-prop-2-enylpent-4-enoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18943866
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?
The IUPAC name of [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate (CID 142818395) is [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate is CC[C@H](C)CCCC[C@@H]1[C@@H]2C(=CCC[C@@H]2OC(=O)[C@@H](C)[C@H](C)O)C=C[C@@H]1F.
What is the InChIKey of [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?
The InChIKey is KOTFVGYMFSOXQQ-SBTDHBFYSA-N. The full InChI is InChI=1S/C23H37FO3/c1-5-15(2)9-6-7-11-19-20(24)14-13-18-10-8-12-21(22(18)19)27-23(26)16(3)17(4)25/h10,13-17,19-22,25H,5-9,11-12H2,1-4H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1.
What are the key properties of [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?
[(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate has a molecular weight of 380.54 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8R,8aR)-7-fluoro-8-[(5S)-5-methylheptyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 142818395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).