[(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate

C26H38O5 — CID 162926472

IUPAC[(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
SMILESC=C1[C@@H]2[C@H](/C(=C\C)C(=O)[C@@H]2OC(=O)[C@H](C)CC)[C@@H](C(C)C)C[C@@H]1OC(=O)/C=C(\C)CC
InChIInChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11+/t16-,19-,20+,22-,23-,25-/m1/s1
InChIKeyXTQQLVJPORCMAK-AYLLDHPPSA-N
MW430.59 g/mol
LogP5.21
Rot. Bonds7

About [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate

[(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate (PubChem CID 162926472) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
PubChem CID162926472
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name[(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
SMILESC=C1[C@@H]2[C@H](/C(=C\C)C(=O)[C@@H]2OC(=O)[C@H](C)CC)[C@@H](C(C)C)C[C@@H]1OC(=O)/C=C(\C)CC
InChIInChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11+/t16-,19-,20+,22-,23-,25-/m1/s1
InChIKeyXTQQLVJPORCMAK-AYLLDHPPSA-N
XLogP5.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.21
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 [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate with MolForge

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Related Compounds

[(1Z)-1-ethylidene-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
CID 131753007
[(1R,3E,3aS,4R,5S,6R,7aS)-3-ethylidene-1,6-bis[[(2R)-2-methylbutanoyl]oxy]-7-methylidene-4-[(2R)-2-methyloxiran-2-yl]-2-oxo-1,3a,4,5,6,7a-hexahydroinden-5-yl] (Z)-3-methylpent-2-enoate
CID 163001146
[1-ethylidene-3,6-bis(2-methylbutanoyloxy)-4-methylidene-7-(2-methyloxiran-2-yl)-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] 3-methylpent-2-enoate
CID 162936412
[(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate
CID 11755920
[(1S,3Z,3aS,4S,5R,6R,7R,7aS)-3-ethylidene-1,6-bis[[(2R)-2-methylbutanoyl]oxy]-4-[(2S)-2-methyloxiran-2-yl]-2-oxospiro[1,3a,4,5,6,7a-hexahydroindene-7,2'-oxirane]-5-yl] (E,4S)-4-acetyloxy-3-methylpent-2-enoate
CID 163186014
[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate
CID 131751596
[(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate
CID 162989281
[1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate
CID 162868460
[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (2S)-2-methylbutanoate
CID 162997598
(1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl) 3-methylbut-2-enoate
CID 162988159
[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 70955976
2-methylbutyl (E)-3-methylpent-2-enoate
CID 11321355

Frequently Asked Questions

What is the IUPAC name of [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate?
The IUPAC name of [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate (CID 162926472) is [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate.
What is the SMILES notation for [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate?
The canonical SMILES for [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate is C=C1[C@@H]2[C@H](/C(=C\C)C(=O)[C@@H]2OC(=O)[C@H](C)CC)[C@@H](C(C)C)C[C@@H]1OC(=O)/C=C(\C)CC.
What is the InChIKey of [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate?
The InChIKey is XTQQLVJPORCMAK-AYLLDHPPSA-N. The full InChI is InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11+/t16-,19-,20+,22-,23-,25-/m1/s1.
What are the key properties of [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate?
[(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate has a molecular weight of 430.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R,3aS,5S,7R,7aR)-1-ethylidene-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate is sourced from PubChem (CID 162926472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).