1-[(3'aR,6'R,7'R)-7'-[(3R)-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

C31H41F3O8S — CID 153280848

IUPAC1-[(3'aR,6'R,7'R)-7'-[(3R)-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
SMILESC=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
InChIInChI=1S/C31H41F3O8S/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/h7-11,21,26H,1,3,12-20H2,2,4-6H3/t21-,26?,27+,28+,29+/m1/s1
InChIKeyGJYPIZGSUWZJIP-DEAOTFDSSA-N
MW630.72 g/mol
LogP6.32
Rot. Bonds12

About 1-[(3'aR,6'R,7'R)-7'-[(3R)-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

1-[(3'aR,6'R,7'R)-7'-[(3R)-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 153280848) has the molecular formula C31H41F3O8S and a molecular weight of 630.72 g/mol. Its IUPAC name is 1-[(3'aR,6'R,7'R)-7'-[(3R)-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 Name1-[(3'aR,6'R,7'R)-7'-[(3R)-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 CID153280848
Molecular FormulaC31H41F3O8S
Molecular Weight630.72 g/mol
Exact Mass630.25
IUPAC Name1-[(3'aR,6'R,7'R)-7'-[(3R)-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
SMILESC=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
InChIInChI=1S/C31H41F3O8S/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/h7-11,21,26H,1,3,12-20H2,2,4-6H3/t21-,26?,27+,28+,29+/m1/s1
InChIKeyGJYPIZGSUWZJIP-DEAOTFDSSA-N
XLogP6.32
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3'aR,6'R,7'R)-7'-[(3R)-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 1-[(3'aR,6'R,7'R)-7'-[(3R)-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 153280848) is 1-[(3'aR,6'R,7'R)-7'-[(3R)-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 1-[(3'aR,6'R,7'R)-7'-[(3R)-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 1-[(3'aR,6'R,7'R)-7'-[(3R)-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.
What is the InChIKey of 1-[(3'aR,6'R,7'R)-7'-[(3R)-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 GJYPIZGSUWZJIP-DEAOTFDSSA-N. The full InChI is InChI=1S/C31H41F3O8S/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/h7-11,21,26H,1,3,12-20H2,2,4-6H3/t21-,26?,27+,28+,29+/m1/s1.
What are the key properties of 1-[(3'aR,6'R,7'R)-7'-[(3R)-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?
1-[(3'aR,6'R,7'R)-7'-[(3R)-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 630.72 g/mol, XLogP of 6.32, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3'aR,6'R,7'R)-7'-[(3R)-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 153280848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).