[(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

C33H48O11 — CID 162867522

About [(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

[(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 (PubChem CID 162867522) has the molecular formula C33H48O11 and a molecular weight of 620.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 162867522
• Molecular Formula: C33H48O11
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.32
• IUPAC Name: [(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
• SMILES: C=C1[C@H]2[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H]([C@H](C)OC(C)=O)[C@@H]2[C@@H]([C@]2(C)CO2)C[C@@H]1OC(=O)/C=C(\C)[C@H](C)OC(C)=O
• InChI: InChI=1S/C33H48O11/c1-15(2)31(37)43-29-26-18(6)24(42-25(36)12-17(5)19(7)40-21(9)34)13-23(33(11)14-39-33)28(26)27(20(8)41-22(10)35)30(29)44-32(38)16(3)4/h12,15-16,19-20,23-24,26-30H,6,13-14H2,1-5,7-11H3/b17-12+/t19-,20-,23-,24-,26+,27-,28+,29+,30+,33-/m0/s1
• InChIKey: ACNMGTBKHXWBGA-VWFQTEAISA-N
• XLogP: 4.11
• TPSA: 144.03 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	4.11
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': 'isolated_alkene', '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 [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=C1[C@H]2[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H]([C@H](C)OC(C)=O)[C@@H]2[C@@H]([C@]2(C)CO2)C[C@@H]1OC(=O)/C=C(\C)[C@H](C)OC(C)=O.

What is the InChIKey of [(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?

The InChIKey is ACNMGTBKHXWBGA-VWFQTEAISA-N. The full InChI is InChI=1S/C33H48O11/c1-15(2)31(37)43-29-26-18(6)24(42-25(36)12-17(5)19(7)40-21(9)34)13-23(33(11)14-39-33)28(26)27(20(8)41-22(10)35)30(29)44-32(38)16(3)4/h12,15-16,19-20,23-24,26-30H,6,13-14H2,1-5,7-11H3/b17-12+/t19-,20-,23-,24-,26+,27-,28+,29+,30+,33-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 620.74 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 162867522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).