[(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

C33H46O11 — CID 163186014

About [(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

[(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 (PubChem CID 163186014) has the molecular formula C33H46O11 and a molecular weight of 618.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 163186014
• Molecular Formula: C33H46O11
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.30
• IUPAC Name: [(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
• SMILES: C/C=C1\C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[C@@H]1[C@H]([C@@]1(C)CO1)[C@@H](OC(=O)/C=C(\C)[C@H](C)OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@]21CO1
• InChI: InChI=1S/C33H46O11/c1-10-16(4)30(37)43-27-25-23(21(12-3)26(27)36)24(32(9)14-39-32)28(42-22(35)13-18(6)19(7)41-20(8)34)29(33(25)15-40-33)44-31(38)17(5)11-2/h12-13,16-17,19,23-25,27-29H,10-11,14-15H2,1-9H3/b18-13+,21-12-/t16-,17-,19+,23+,24+,25+,27+,28-,29-,32-,33+/m1/s1
• InChIKey: XMBFVDGOXNSTRI-MUCRIGNZSA-N
• XLogP: 3.66
• TPSA: 147.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C/C=C1\C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]2[C@@H]1[C@H]([C@@]1(C)CO1)[C@@H](OC(=O)/C=C(\C)[C@H](C)OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@]21CO1.

What is the InChIKey of [(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?

The InChIKey is XMBFVDGOXNSTRI-MUCRIGNZSA-N. The full InChI is InChI=1S/C33H46O11/c1-10-16(4)30(37)43-27-25-23(21(12-3)26(27)36)24(32(9)14-39-32)28(42-22(35)13-18(6)19(7)41-20(8)34)29(33(25)15-40-33)44-31(38)17(5)11-2/h12-13,16-17,19,23-25,27-29H,10-11,14-15H2,1-9H3/b18-13+,21-12-/t16-,17-,19+,23+,24+,25+,27+,28-,29-,32-,33+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 618.72 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 163186014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).