[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C23H36O5 — CID 90478327

IUPAC[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)C[C@H](O)O3)[C@H]21
InChIInChI=1S/C23H36O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-22,24-25H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,21+,22-/m0/s1
InChIKeyFNMOHGXEURWASQ-KARJPNEPSA-N
MW392.54 g/mol
LogP3.74
Rot. Bonds6

About [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 90478327) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID90478327
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)C[C@H](O)O3)[C@H]21
InChIInChI=1S/C23H36O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-22,24-25H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,21+,22-/m0/s1
InChIKeyFNMOHGXEURWASQ-KARJPNEPSA-N
XLogP3.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 90478327) is [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)C[C@H](O)O3)[C@H]21.
What is the InChIKey of [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is FNMOHGXEURWASQ-KARJPNEPSA-N. The full InChI is InChI=1S/C23H36O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-22,24-25H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,21+,22-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 392.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-8-[2-[(2R,4R,6R)-4,6-dihydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 90478327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).