[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C33H54O6 — CID 88973836

About [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 88973836) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 88973836
• Molecular Formula: C33H54O6
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.39
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CC[C@H](C)[C@@H](C)[C@H]1O[C@@H]1CC(C)(C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
• InChI: InChI=1S/C33H54O6/c1-11-22(3)25(6)31-27(38-31)20-32(8,9)17-12-13-23(4)30-24(5)14-15-28(37-26(7)34)33(10,36)18-16-21(2)19-29(35)39-30/h12-15,17,21-22,24-25,27-28,30-31,36H,11,16,18-20H2,1-10H3/b15-14+,17-12+,23-13+/t21-,22+,24+,25-,27-,28+,30-,31-,33-/m1/s1
• InChIKey: DEMCTUWLIJJSOH-LXRYINBWSA-N
• XLogP: 6.96
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 88973836) is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](C)[C@@H](C)[C@H]1O[C@@H]1CC(C)(C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is DEMCTUWLIJJSOH-LXRYINBWSA-N. The full InChI is InChI=1S/C33H54O6/c1-11-22(3)25(6)31-27(38-31)20-32(8,9)17-12-13-23(4)30-24(5)14-15-28(37-26(7)34)33(10,36)18-16-21(2)19-29(35)39-30/h12-15,17,21-22,24-25,27-28,30-31,36H,11,16,18-20H2,1-10H3/b15-14+,17-12+,23-13+/t21-,22+,24+,25-,27-,28+,30-,31-,33-/m1/s1.

What are the key properties of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 546.79 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 88973836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).