[(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C24H38O5 — CID 118241405

IUPAC[(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-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](O)C[C@@H](O)CC(C)=O)[C@H]21
InChIInChI=1S/C24H38O5/c1-5-15(2)24(28)29-22-8-6-7-18-10-9-16(3)21(23(18)22)12-11-19(26)14-20(27)13-17(4)25/h7,9-10,15-16,19-23,26-27H,5-6,8,11-14H2,1-4H3/t15-,16-,19+,20-,21-,22-,23-/m0/s1
InChIKeyGBQXDNZSUHTVHC-WGPXQLEISA-N
MW406.56 g/mol
LogP3.97
Rot. Bonds10

About [(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 118241405) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID118241405
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-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](O)C[C@@H](O)CC(C)=O)[C@H]21
InChIInChI=1S/C24H38O5/c1-5-15(2)24(28)29-22-8-6-7-18-10-9-16(3)21(23(18)22)12-11-19(26)14-20(27)13-17(4)25/h7,9-10,15-16,19-23,26-27H,5-6,8,11-14H2,1-4H3/t15-,16-,19+,20-,21-,22-,23-/m0/s1
InChIKeyGBQXDNZSUHTVHC-WGPXQLEISA-N
XLogP3.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-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-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 118241405) is [(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-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-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-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](O)C[C@@H](O)CC(C)=O)[C@H]21.
What is the InChIKey of [(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is GBQXDNZSUHTVHC-WGPXQLEISA-N. The full InChI is InChI=1S/C24H38O5/c1-5-15(2)24(28)29-22-8-6-7-18-10-9-16(3)21(23(18)22)12-11-19(26)14-20(27)13-17(4)25/h7,9-10,15-16,19-23,26-27H,5-6,8,11-14H2,1-4H3/t15-,16-,19+,20-,21-,22-,23-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 406.56 g/mol, XLogP of 3.97, 10 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-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 118241405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).