[(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C20H32O2 — CID 155486030

IUPAC[(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-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)C)[C@H]21
InChIInChI=1S/C20H32O2/c1-6-14(4)20(21)22-18-9-7-8-16-11-10-15(5)17(19(16)18)12-13(2)3/h8,10-11,13-15,17-19H,6-7,9,12H2,1-5H3/t14-,15-,17-,18-,19-/m0/s1
InChIKeyQKTXPKPEXDKVSR-FQQAFBJJSA-N
MW304.47 g/mol
LogP5.15
Rot. Bonds5

About [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 155486030) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID155486030
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name[(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-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)C)[C@H]21
InChIInChI=1S/C20H32O2/c1-6-14(4)20(21)22-18-9-7-8-16-11-10-15(5)17(19(16)18)12-13(2)3/h8,10-11,13-15,17-19H,6-7,9,12H2,1-5H3/t14-,15-,17-,18-,19-/m0/s1
InChIKeyQKTXPKPEXDKVSR-FQQAFBJJSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Related Compounds

CID 71434257
CID 71434257
[8-(7-hydroperoxy-3,5-dihydroxyheptyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18714724
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
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
[(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
(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,3R,7S,8S,8aR)-3,7-dimethyl-8-(3-methylbutyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155247170
(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)-8-(3,3-dimethylbutyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59365096
[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 70955976
sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 23717339
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate
CID 173324085

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 155486030) is [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-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-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-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)C)[C@H]21.
What is the InChIKey of [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is QKTXPKPEXDKVSR-FQQAFBJJSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-14(4)20(21)22-18-9-7-8-16-11-10-15(5)17(19(16)18)12-13(2)3/h8,10-11,13-15,17-19H,6-7,9,12H2,1-5H3/t14-,15-,17-,18-,19-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 304.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 155486030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).