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

C23H32O4 — CID 155814059

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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]3CC=CC(=O)O3)[C@H]21
InChIInChI=1S/C23H32O4/c1-4-15(2)23(25)27-20-9-5-7-17-12-11-16(3)19(22(17)20)14-13-18-8-6-10-21(24)26-18/h6-7,10-12,15-16,18-20,22H,4-5,8-9,13-14H2,1-3H3/t15-,16-,18-,19-,20-,22-/m0/s1
InChIKeyZYMPIGCGGQKWCK-BBBQBZAESA-N
MW372.51 g/mol
LogP4.75
Rot. Bonds6

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

[(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 155814059) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID155814059
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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]3CC=CC(=O)O3)[C@H]21
InChIInChI=1S/C23H32O4/c1-4-15(2)23(25)27-20-9-5-7-17-12-11-16(3)19(22(17)20)14-13-18-8-6-10-21(24)26-18/h6-7,10-12,15-16,18-20,22H,4-5,8-9,13-14H2,1-3H3/t15-,16-,18-,19-,20-,22-/m0/s1
InChIKeyZYMPIGCGGQKWCK-BBBQBZAESA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 155814059) is [(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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]3CC=CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is ZYMPIGCGGQKWCK-BBBQBZAESA-N. The full InChI is InChI=1S/C23H32O4/c1-4-15(2)23(25)27-20-9-5-7-17-12-11-16(3)19(22(17)20)14-13-18-8-6-10-21(24)26-18/h6-7,10-12,15-16,18-20,22H,4-5,8-9,13-14H2,1-3H3/t15-,16-,18-,19-,20-,22-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 372.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 155814059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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