[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

C22H32O5 — CID 162876299

IUPAC[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O
InChIInChI=1S/C22H32O5/c1-8-14(4)20(25)26-19-9-10-21(6)12-17(24)16(13(2)3)11-18(21)22(19,7)27-15(5)23/h8,18-19H,9-12H2,1-7H3/b14-8-/t18-,19+,21-,22+/m1/s1
InChIKeyDLLCYEYTXHAUTA-JAFIQBFTSA-N
MW376.49 g/mol
LogP4.30
Rot. Bonds3

About [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162876299) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID162876299
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O
InChIInChI=1S/C22H32O5/c1-8-14(4)20(25)26-19-9-10-21(6)12-17(24)16(13(2)3)11-18(21)22(19,7)27-15(5)23/h8,18-19H,9-12H2,1-7H3/b14-8-/t18-,19+,21-,22+/m1/s1
InChIKeyDLLCYEYTXHAUTA-JAFIQBFTSA-N
XLogP4.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2S,4aR,7S,8aR)-1-acetyloxy-7-hydroxy-1,4a-dimethyl-6-oxo-7-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 163078350
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 45359858
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2R,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 38357981
[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162979595
[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621
(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
(1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate
CID 163048713
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
CID 162952387
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
(5-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-7-yl) 2-methylbut-2-enoate
CID 156602849
[(1R,2S,4aS,8aR)-4a-hydroxy-1,7,8a-trimethyl-6-oxo-2,3,4,5-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 11335781
[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate
CID 162950630

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (CID 162876299) is [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O.
What is the InChIKey of [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is DLLCYEYTXHAUTA-JAFIQBFTSA-N. The full InChI is InChI=1S/C22H32O5/c1-8-14(4)20(25)26-19-9-10-21(6)12-17(24)16(13(2)3)11-18(21)22(19,7)27-15(5)23/h8,18-19H,9-12H2,1-7H3/b14-8-/t18-,19+,21-,22+/m1/s1.
What are the key properties of [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?
[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 376.49 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162876299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).