ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C17H28O2 — CID 101159544

IUPACethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C17H28O2/c1-6-19-15(18)14-12(2)8-9-13-16(3,4)10-7-11-17(13,14)5/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+,17-/m0/s1
InChIKeyQQNQASWOMATNJQ-VBQJREDUSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds2

About ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 101159544) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID101159544
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C17H28O2/c1-6-19-15(18)14-12(2)8-9-13-16(3,4)10-7-11-17(13,14)5/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+,17-/m0/s1
InChIKeyQQNQASWOMATNJQ-VBQJREDUSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-acetyloxy-2-hydroxypropyl] (1R,4aR,4bS,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
CID 101025385
[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate
CID 156580408
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
(Z)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-hydroxybut-3-en-2-one
CID 23427522
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
CID 122194615
ethyl (E)-3-[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
CID 126647339
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
CID 139588628
[3-(acetyloxymethyl)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enyl] acetate
CID 162905276
[(1R,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methyl acetate
CID 11065785

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 101159544) is ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is CCOC(=O)[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is QQNQASWOMATNJQ-VBQJREDUSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-19-15(18)14-12(2)8-9-13-16(3,4)10-7-11-17(13,14)5/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14+,17-/m0/s1.
What are the key properties of ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 101159544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).