[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate

C99H95BrO21 — CID 159254700

About [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate

[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate (PubChem CID 159254700) has the molecular formula C99H95BrO21 and a molecular weight of 1700.73 g/mol. Its IUPAC name is [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

• Compound Name: [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate
• PubChem CID: 159254700
• Molecular Formula: C99H95BrO21
• Molecular Weight: 1700.73 g/mol
• Exact Mass: 1698.55
• IUPAC Name: [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate
• SMILES: C=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)c4ccc(Br)cc4)[C@@H]2C1=C)OC3=O.C=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)c4ccc(C)cc4)[C@@H]2C1=C)OC3=O.C=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)c4ccc(OC)cc4)[C@@H]2C1=C)OC3=O.C=C1OC2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)Cc4cccc5ccccc45)[C@@H]2C1=C)OC3=O
• InChI: InChI=1S/C28H26O5.C24H24O6.C24H24O5.C23H21BrO5/c1-16-11-22-13-21(28(30)32-22)14-25-27(17(2)18(3)31-25)24(12-16)33-26(29)15-20-9-6-8-19-7-4-5-10-23(19)20;1-13-9-19-11-17(24(26)29-19)12-21-22(14(2)15(3)28-21)20(10-13)30-23(25)16-5-7-18(27-4)8-6-16;1-13-5-7-17(8-6-13)23(25)29-20-10-14(2)9-19-11-18(24(26)28-19)12-21-22(20)15(3)16(4)27-21;1-12-8-18-10-16(23(26)28-18)11-20-21(13(2)14(3)27-20)19(9-12)29-22(25)15-4-6-17(24)7-5-15/h4-10,12-13,22,24-25,27H,2-3,11,14-15H2,1H3;5-8,10-11,19-22H,2-3,9,12H2,1,4H3;5-8,10-11,19-22H,3-4,9,12H2,1-2H3;4-7,9-10,18-21H,2-3,8,11H2,1H3/b16-12-;13-10+;14-10+;12-9+/t22-,24-,25?,27+;2*19-,20-,21?,22+;18-,19-,20?,21+/m1111/s1
• InChIKey: KVSYIZLMVAEJRH-BQTOYGPDSA-N
• XLogP: 17.72
• TPSA: 256.55 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.73
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate?

The IUPAC name of [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate (CID 159254700) is [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate.

What is the SMILES notation for [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate?

The canonical SMILES for [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate is C=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)c4ccc(Br)cc4)[C@@H]2C1=C)OC3=O.C=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)c4ccc(C)cc4)[C@@H]2C1=C)OC3=O.C=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)c4ccc(OC)cc4)[C@@H]2C1=C)OC3=O.C=C1OC2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)Cc4cccc5ccccc45)[C@@H]2C1=C)OC3=O.

What is the InChIKey of [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate?

The InChIKey is KVSYIZLMVAEJRH-BQTOYGPDSA-N. The full InChI is InChI=1S/C28H26O5.C24H24O6.C24H24O5.C23H21BrO5/c1-16-11-22-13-21(28(30)32-22)14-25-27(17(2)18(3)31-25)24(12-16)33-26(29)15-20-9-6-8-19-7-4-5-10-23(19)20;1-13-9-19-11-17(24(26)29-19)12-21-22(14(2)15(3)28-21)20(10-13)30-23(25)16-5-7-18(27-4)8-6-16;1-13-5-7-17(8-6-13)23(25)29-20-10-14(2)9-19-11-18(24(26)28-19)12-21-22(20)15(3)16(4)27-21;1-12-8-18-10-16(23(26)28-18)11-20-21(13(2)14(3)27-20)19(9-12)29-22(25)15-4-6-17(24)7-5-15/h4-10,12-13,22,24-25,27H,2-3,11,14-15H2,1H3;5-8,10-11,19-22H,2-3,9,12H2,1,4H3;5-8,10-11,19-22H,3-4,9,12H2,1-2H3;4-7,9-10,18-21H,2-3,8,11H2,1H3/b16-12-;13-10+;14-10+;12-9+/t22-,24-,25?,27+;2*19-,20-,21?,22+;18-,19-,20?,21+/m1111/s1.

What are the key properties of [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate?

[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate has a molecular weight of 1700.73 g/mol, XLogP of 17.72, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-bromobenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methoxybenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 4-methylbenzoate;[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 159254700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).