[(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate

C25H36O5 — CID 14890383

IUPAC[(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](OC(=O)C=C(C)C)[C@@H]1OC(=O)/C(C)=C/C
InChIInChI=1S/C25H36O5/c1-9-16(6)24(28)30-22-19(15(4)5)13-25(8)17(7)11-18(26)12-20(25)23(22)29-21(27)10-14(2)3/h9-10,17,19-20,22-23H,4,11-13H2,1-3,5-8H3/b16-9+/t17-,19+,20+,22+,23-,25+/m0/s1
InChIKeyUNJLGZXKJQZIHO-ABGKXLOESA-N
MW416.56 g/mol
LogP4.96
Rot. Bonds5

About [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate

[(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate (PubChem CID 14890383) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
PubChem CID14890383
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](OC(=O)C=C(C)C)[C@@H]1OC(=O)/C(C)=C/C
InChIInChI=1S/C25H36O5/c1-9-16(6)24(28)30-22-19(15(4)5)13-25(8)17(7)11-18(26)12-20(25)23(22)29-21(27)10-14(2)3/h9-10,17,19-20,22-23H,4,11-13H2,1-3,5-8H3/b16-9+/t17-,19+,20+,22+,23-,25+/m0/s1
InChIKeyUNJLGZXKJQZIHO-ABGKXLOESA-N
XLogP4.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,2R,3R,4aS,5R,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 163007684
[(1S,3S,4aR,5R,6R,8aR)-4a,5-dimethyl-6-(3-methylbut-2-enoyloxy)-2-oxo-3-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 162896498
7-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 78173699
[(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162933118
(8,8a-dimethyl-4-oxo-2-prop-1-en-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-yl) 2-methylbut-2-enoate
CID 163029612
(4,4a-dimethyl-6-prop-1-en-2-yl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-7-yl) 2-methylbut-2-enoate
CID 163010320
[(4S,4aR,5R,6R,8aS)-3,4a,5-trimethyl-4-(3-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163007720
[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105
[(1S,2R,3R,4S,5S,6S)-2,3,4-trihydroxy-5,6-bis[[(Z)-2-methylbut-2-enoyl]oxy]cyclohexyl] (E)-3-methylpent-2-enoate
CID 122397860
[(1S,2R,3R,4S,5R,6S)-2,3,6-trihydroxy-4,5-bis(2-methylbut-2-enoyloxy)cyclohexyl] (E)-3-methylpent-2-enoate
CID 162818864
(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
[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate
CID 163057618

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate (CID 14890383) is [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate is C=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](OC(=O)C=C(C)C)[C@@H]1OC(=O)/C(C)=C/C.
What is the InChIKey of [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate?
The InChIKey is UNJLGZXKJQZIHO-ABGKXLOESA-N. The full InChI is InChI=1S/C25H36O5/c1-9-16(6)24(28)30-22-19(15(4)5)13-25(8)17(7)11-18(26)12-20(25)23(22)29-21(27)10-14(2)3/h9-10,17,19-20,22-23H,4,11-13H2,1-3,5-8H3/b16-9+/t17-,19+,20+,22+,23-,25+/m0/s1.
What are the key properties of [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate?
[(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate has a molecular weight of 416.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4aR,5S,8aS)-4a,5-dimethyl-1-(3-methylbut-2-enoyloxy)-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 14890383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).