[(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

C35H52O12 — CID 101407886

IUPAC[(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
SMILESC=C1C(OC(=O)/C=C(\C)C(C)O)[C@H](OC(=O)C(C)CC)[C@@H]([C@@]2(C)CO2)[C@H]2[C@H]1[C@H](OC(=O)C(C)CC)[C@H](OC(C)=O)[C@@H]2C(C)OC(C)=O
InChIInChI=1S/C35H52O12/c1-12-16(3)33(40)46-30-25-19(6)29(45-24(39)14-18(5)20(7)36)32(47-34(41)17(4)13-2)28(35(11)15-42-35)27(25)26(21(8)43-22(9)37)31(30)44-23(10)38/h14,16-17,20-21,25-32,36H,6,12-13,15H2,1-5,7-11H3/b18-14+/t16?,17?,20?,21?,25-,26+,27-,28-,29?,30-,31+,32+,35+/m0/s1
InChIKeyYPDPZYXQIFYATC-PVZFZWCLSA-N
MW664.79 g/mol
LogP3.86
Rot. Bonds13

About [(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

[(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 (PubChem CID 101407886) has the molecular formula C35H52O12 and a molecular weight of 664.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101407886
Molecular FormulaC35H52O12
Molecular Weight664.79 g/mol
Exact Mass664.35
IUPAC Name[(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
SMILESC=C1C(OC(=O)/C=C(\C)C(C)O)[C@H](OC(=O)C(C)CC)[C@@H]([C@@]2(C)CO2)[C@H]2[C@H]1[C@H](OC(=O)C(C)CC)[C@H](OC(C)=O)[C@@H]2C(C)OC(C)=O
InChIInChI=1S/C35H52O12/c1-12-16(3)33(40)46-30-25-19(6)29(45-24(39)14-18(5)20(7)36)32(47-34(41)17(4)13-2)28(35(11)15-42-35)27(25)26(21(8)43-22(9)37)31(30)44-23(10)38/h14,16-17,20-21,25-32,36H,6,12-13,15H2,1-5,7-11H3/b18-14+/t16?,17?,20?,21?,25-,26+,27-,28-,29?,30-,31+,32+,35+/m0/s1
InChIKeyYPDPZYXQIFYATC-PVZFZWCLSA-N
XLogP3.86
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

Analyze [(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 with MolForge

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Related Compounds

[(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-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
[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
[(1R,2R,3R,3aS,5S,7S,7aR)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-7-[(2R)-2-methyloxiran-2-yl]-2,3-bis(2-methylpropanoyloxy)-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] (E,4S)-4-acetyloxy-3-methylpent-2-enoate
CID 162867522
[(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-(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
[(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
[(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
[(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
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate
CID 102056148

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(OC(=O)/C=C(\C)C(C)O)[C@H](OC(=O)C(C)CC)[C@@H]([C@@]2(C)CO2)[C@H]2[C@H]1[C@H](OC(=O)C(C)CC)[C@H](OC(C)=O)[C@@H]2C(C)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is YPDPZYXQIFYATC-PVZFZWCLSA-N. The full InChI is InChI=1S/C35H52O12/c1-12-16(3)33(40)46-30-25-19(6)29(45-24(39)14-18(5)20(7)36)32(47-34(41)17(4)13-2)28(35(11)15-42-35)27(25)26(21(8)43-22(9)37)31(30)44-23(10)38/h14,16-17,20-21,25-32,36H,6,12-13,15H2,1-5,7-11H3/b18-14+/t16?,17?,20?,21?,25-,26+,27-,28-,29?,30-,31+,32+,35+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 664.79 g/mol, XLogP of 3.86, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101407886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).