(3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate

C61H83F3O14S — CID 158772067

About (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate

(3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate (PubChem CID 158772067) has the molecular formula C61H83F3O14S and a molecular weight of 1129.38 g/mol. Its IUPAC name is (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate
• PubChem CID: 158772067
• Molecular Formula: C61H83F3O14S
• Molecular Weight: 1129.38 g/mol
• Exact Mass: 1128.55
• IUPAC Name: (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate
• SMILES: C=C[C@@](C)(COCc1ccc(OC)cc1)CC(=O)[C@@]1(C)C2C3(CC[C@]2(C(=C)OS(=O)(=O)C(F)(F)F)CC[C@H]1C)OCCO3.C=C[C@@](C)(COCc1ccc(OC)cc1)CC(=O)[C@@]1(C)C2C3(CC[C@]2(C(C)=O)CC[C@H]1C)OCCO3
• InChI: InChI=1S/C31H41F3O8S.C30H42O6/c1-7-27(4,20-39-19-23-8-10-24(38-6)11-9-23)18-25(35)28(5)21(2)12-13-29(22(3)42-43(36,37)31(32,33)34)14-15-30(26(28)29)40-16-17-41-30;1-7-27(4,20-34-19-23-8-10-24(33-6)11-9-23)18-25(32)28(5)21(2)12-13-29(22(3)31)14-15-30(26(28)29)35-16-17-36-30/h7-11,21,26H,1,3,12-20H2,2,4-6H3;7-11,21,26H,1,12-20H2,2-6H3/t2*21-,26?,27-,28+,29+/m11/s1
• InChIKey: IPZMXYLFTHOJTJ-LDONEBLZSA-N
• XLogP: 11.85
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.38
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate?

The IUPAC name of (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate (CID 158772067) is (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate.

What is the SMILES notation for (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate?

The canonical SMILES for (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate is C=C[C@@](C)(COCc1ccc(OC)cc1)CC(=O)[C@@]1(C)C2C3(CC[C@]2(C(=C)OS(=O)(=O)C(F)(F)F)CC[C@H]1C)OCCO3.C=C[C@@](C)(COCc1ccc(OC)cc1)CC(=O)[C@@]1(C)C2C3(CC[C@]2(C(C)=O)CC[C@H]1C)OCCO3.

What is the InChIKey of (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate?

The InChIKey is IPZMXYLFTHOJTJ-LDONEBLZSA-N. The full InChI is InChI=1S/C31H41F3O8S.C30H42O6/c1-7-27(4,20-39-19-23-8-10-24(38-6)11-9-23)18-25(35)28(5)21(2)12-13-29(22(3)42-43(36,37)31(32,33)34)14-15-30(26(28)29)40-16-17-41-30;1-7-27(4,20-34-19-23-8-10-24(33-6)11-9-23)18-25(32)28(5)21(2)12-13-29(22(3)31)14-15-30(26(28)29)35-16-17-36-30/h7-11,21,26H,1,3,12-20H2,2,4-6H3;7-11,21,26H,1,12-20H2,2-6H3/t2*21-,26?,27-,28+,29+/m11/s1.

What are the key properties of (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate?

(3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate has a molecular weight of 1129.38 g/mol, XLogP of 11.85, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4R,5R,7aR)-7a-acetyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one;1-[(3'aR,6'R,7'R)-7'-[(3S)-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-enoyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]ethenyl trifluoromethanesulfonate is sourced from PubChem (CID 158772067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).