[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate

C34H40O10 — CID 162864092

About [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate

[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate (PubChem CID 162864092) has the molecular formula C34H40O10 and a molecular weight of 608.68 g/mol. Its IUPAC name is [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate
• PubChem CID: 162864092
• Molecular Formula: C34H40O10
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.26
• IUPAC Name: [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1C(OC(C)=O)C=C(C=C2C=C(C)C(CC(=O)OC)C(C)(C)OC2=O)C23OC2CC(c2ccoc2)C13C
• InChI: InChI=1S/C34H40O10/c1-9-18(2)30(37)42-29-26(41-20(4)35)14-23(34-27(43-34)15-25(33(29,34)7)21-10-11-40-17-21)13-22-12-19(3)24(16-28(36)39-8)32(5,6)44-31(22)38/h9-14,17,24-27,29H,15-16H2,1-8H3
• InChIKey: OVVVEOZMTNSRTB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 130.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	5.05
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate?

The IUPAC name of [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate (CID 162864092) is [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate?

The canonical SMILES for [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(OC(C)=O)C=C(C=C2C=C(C)C(CC(=O)OC)C(C)(C)OC2=O)C23OC2CC(c2ccoc2)C13C.

What is the InChIKey of [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate?

The InChIKey is OVVVEOZMTNSRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O10/c1-9-18(2)30(37)42-29-26(41-20(4)35)14-23(34-27(43-34)15-25(33(29,34)7)21-10-11-40-17-21)13-22-12-19(3)24(16-28(36)39-8)32(5,6)44-31(22)38/h9-14,17,24-27,29H,15-16H2,1-8H3.

What are the key properties of [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate?

[5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate has a molecular weight of 608.68 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-3-(furan-3-yl)-7-[[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-6-ylidene]methyl]-3a-methyl-2,3,4,5-tetrahydro-1aH-indeno[1,7a-b]oxiren-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162864092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).