[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate

C34H44O10 — CID 24770858

About [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate

[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate (PubChem CID 24770858) has the molecular formula C34H44O10 and a molecular weight of 612.72 g/mol. Its IUPAC name is [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
• PubChem CID: 24770858
• Molecular Formula: C34H44O10
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.29
• IUPAC Name: [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
• SMILES: C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132
• InChI: InChI=1S/C34H44O10/c1-10-18(2)30(38)42-29-28(41-20(4)35)27(32(7)13-11-25(36)44-31(5,6)23(32)16-26(37)39-9)19(3)34-24(43-34)15-22(33(29,34)8)21-12-14-40-17-21/h11-14,17-18,22-24,27-29H,3,10,15-16H2,1-2,4-9H3/t18?,22-,23-,24+,27+,28+,29-,32-,33+,34+/m0/s1
• InChIKey: XKLRHTOBIKEYDK-FVJKHNQDSA-N
• XLogP: 5.06
• TPSA: 130.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate?

The IUPAC name of [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate (CID 24770858) is [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate.

What is the SMILES notation for [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate?

The canonical SMILES for [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate is C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132.

What is the InChIKey of [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate?

The InChIKey is XKLRHTOBIKEYDK-FVJKHNQDSA-N. The full InChI is InChI=1S/C34H44O10/c1-10-18(2)30(38)42-29-28(41-20(4)35)27(32(7)13-11-25(36)44-31(5,6)23(32)16-26(37)39-9)19(3)34-24(43-34)15-22(33(29,34)8)21-12-14-40-17-21/h11-14,17-18,22-24,27-29H,3,10,15-16H2,1-2,4-9H3/t18?,22-,23-,24+,27+,28+,29-,32-,33+,34+/m0/s1.

What are the key properties of [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate?

[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate has a molecular weight of 612.72 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate is sourced from PubChem (CID 24770858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).