[(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

C31H44O8 — CID 163001146

IUPAC[(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
SMILESC=C1C(OC(=O)[C@H](C)CC)[C@@H](OC(=O)/C=C(/C)CC)[C@H]([C@]2(C)CO2)[C@H]2/C(=C\C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@H]12
InChIInChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-28-24(31(9)15-36-31)23-20(13-4)25(33)27(39-30(35)18(7)12-3)22(23)19(8)26(28)38-29(34)17(6)11-2/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3/b16-14-,20-13+/t17-,18-,22-,23+,24-,26?,27-,28+,31+/m1/s1
InChIKeyYBXRHCLFEHVDJU-ZQECWROJSA-N
MW544.69 g/mol
LogP4.91
Rot. Bonds10

About [(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

[(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 (PubChem CID 163001146) has the molecular formula C31H44O8 and a molecular weight of 544.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163001146
Molecular FormulaC31H44O8
Molecular Weight544.69 g/mol
Exact Mass544.30
IUPAC Name[(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
SMILESC=C1C(OC(=O)[C@H](C)CC)[C@@H](OC(=O)/C=C(/C)CC)[C@H]([C@]2(C)CO2)[C@H]2/C(=C\C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@H]12
InChIInChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-28-24(31(9)15-36-31)23-20(13-4)25(33)27(39-30(35)18(7)12-3)22(23)19(8)26(28)38-29(34)17(6)11-2/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3/b16-14-,20-13+/t17-,18-,22-,23+,24-,26?,27-,28+,31+/m1/s1
InChIKeyYBXRHCLFEHVDJU-ZQECWROJSA-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'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(OC(=O)[C@H](C)CC)[C@@H](OC(=O)/C=C(/C)CC)[C@H]([C@]2(C)CO2)[C@H]2/C(=C\C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@H]12.
What is the InChIKey of [(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?
The InChIKey is YBXRHCLFEHVDJU-ZQECWROJSA-N. The full InChI is InChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-28-24(31(9)15-36-31)23-20(13-4)25(33)27(39-30(35)18(7)12-3)22(23)19(8)26(28)38-29(34)17(6)11-2/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3/b16-14-,20-13+/t17-,18-,22-,23+,24-,26?,27-,28+,31+/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 163001146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).