[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

C31H44O8 — CID 162936412

IUPAC[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
SMILESC=C1C(OC(=O)C=C(C)CC)C(OC(=O)C(C)CC)C(C2(C)CO2)C2C(=CC)C(=O)C(OC(=O)C(C)CC)C12
InChIInChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-26-19(8)22-23(20(13-4)25(33)27(22)38-29(34)17(6)11-2)24(31(9)15-36-31)28(26)39-30(35)18(7)12-3/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3
InChIKeyWAQPPOMZPIGXAQ-UHFFFAOYSA-N
MW544.69 g/mol
LogP4.91
Rot. Bonds10

About [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

[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 (PubChem CID 162936412) has the molecular formula C31H44O8 and a molecular weight of 544.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162936412
Molecular FormulaC31H44O8
Molecular Weight544.69 g/mol
Exact Mass544.30
IUPAC Name[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
SMILESC=C1C(OC(=O)C=C(C)CC)C(OC(=O)C(C)CC)C(C2(C)CO2)C2C(=CC)C(=O)C(OC(=O)C(C)CC)C12
InChIInChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-26-19(8)22-23(20(13-4)25(33)27(22)38-29(34)17(6)11-2)24(31(9)15-36-31)28(26)39-30(35)18(7)12-3/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3
InChIKeyWAQPPOMZPIGXAQ-UHFFFAOYSA-N
XLogP4.91
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(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
[(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
[(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
[(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
[(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
[(1S,2R,3S,3aR,5S,6R,7S,7aS)-2-acetyloxy-1-(1-acetyloxyethyl)-3,6-bis(2-methylbutanoyloxy)-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] (E)-4-hydroxy-3-methylpent-2-enoate
CID 101407886
[1-(1-acetyloxyethyl)-4-methylidene-7-(2-methyloxiran-2-yl)-6-(3-methylpentanoyloxy)-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-acetyloxy-3-methylpent-2-enoate
CID 162929867
[(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
[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
[(2R,3S,4S,5S,9R)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbutanoate
CID 101006268
(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 3-methylpent-2-enoate
CID 162921984
[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2-methylbutanoate
CID 20721989

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1C(OC(=O)C=C(C)CC)C(OC(=O)C(C)CC)C(C2(C)CO2)C2C(=CC)C(=O)C(OC(=O)C(C)CC)C12.
What is the InChIKey of [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?
The InChIKey is WAQPPOMZPIGXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-26-19(8)22-23(20(13-4)25(33)27(22)38-29(34)17(6)11-2)24(31(9)15-36-31)28(26)39-30(35)18(7)12-3/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3.
What are the key properties of [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?
[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 has a molecular weight of 544.69 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162936412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).