methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate

C16H26O3 — CID 14337578

IUPACmethyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)[C@@H](C)CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C16H26O3/c1-11-8-9-15(2)12(6-5-7-13(15)17)16(11,3)10-14(18)19-4/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
InChIKeyUQSXYXAWRUTDIV-SHUKQUCYSA-N
MW266.38 g/mol
LogP3.36
Rot. Bonds2

About methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate

methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate (PubChem CID 14337578) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
PubChem CID14337578
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)[C@@H](C)CC[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C16H26O3/c1-11-8-9-15(2)12(6-5-7-13(15)17)16(11,3)10-14(18)19-4/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
InChIKeyUQSXYXAWRUTDIV-SHUKQUCYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate with MolForge

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Related Compounds

4-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2-hydroxy-2-methylbutanal
CID 10827667
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
(4aS,5R,6R,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 15275969
methyl 2-(2-oxo-1-propylcyclohexyl)acetate
CID 18945516
4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one
CID 100946426
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol
CID 53255344
methyl (1S)-5-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1-hydroxy-3-methoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 102284910
4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid
CID 73192063
methyl 2-[(3aS,5aR,7S,9aR,9bS)-3a,7-dimethyl-3-oxo-1,2,4,5,5a,6,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
CID 10565599
2-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10831179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate (CID 14337578) is methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate is COC(=O)C[C@]1(C)[C@@H](C)CC[C@]2(C)C(=O)CCC[C@@H]12.
What is the InChIKey of methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate?
The InChIKey is UQSXYXAWRUTDIV-SHUKQUCYSA-N. The full InChI is InChI=1S/C16H26O3/c1-11-8-9-15(2)12(6-5-7-13(15)17)16(11,3)10-14(18)19-4/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1.
What are the key properties of methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate?
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate has a molecular weight of 266.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate is sourced from PubChem (CID 14337578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).