1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone

C17H26O3 — CID 153280879

IUPAC1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone
SMILESC=C[C@@]12CC[C@@H](C)[C@@](C)(C(C)=O)C1C1(CC2)OCCO1
InChIInChI=1S/C17H26O3/c1-5-16-7-6-12(2)15(4,13(3)18)14(16)17(9-8-16)19-10-11-20-17/h5,12,14H,1,6-11H2,2-4H3/t12-,14?,15+,16+/m1/s1
InChIKeyYMSRXQOVYPPLSI-YWQJXVSHSA-N
MW278.39 g/mol
LogP3.34
Rot. Bonds2

About 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone

1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone (PubChem CID 153280879) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone
PubChem CID153280879
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone
SMILESC=C[C@@]12CC[C@@H](C)[C@@](C)(C(C)=O)C1C1(CC2)OCCO1
InChIInChI=1S/C17H26O3/c1-5-16-7-6-12(2)15(4,13(3)18)14(16)17(9-8-16)19-10-11-20-17/h5,12,14H,1,6-11H2,2-4H3/t12-,14?,15+,16+/m1/s1
InChIKeyYMSRXQOVYPPLSI-YWQJXVSHSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone?
The IUPAC name of 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone (CID 153280879) is 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone.
What is the SMILES notation for 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone?
The canonical SMILES for 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone is C=C[C@@]12CC[C@@H](C)[C@@](C)(C(C)=O)C1C1(CC2)OCCO1.
What is the InChIKey of 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone?
The InChIKey is YMSRXQOVYPPLSI-YWQJXVSHSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-16-7-6-12(2)15(4,13(3)18)14(16)17(9-8-16)19-10-11-20-17/h5,12,14H,1,6-11H2,2-4H3/t12-,14?,15+,16+/m1/s1.
What are the key properties of 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone?
1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone has a molecular weight of 278.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone is sourced from PubChem (CID 153280879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).