trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one

C22H34O3 — CID 58103714

IUPACtrans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one
SMILESC=C[C@@H]1C([C@@]2(C)CC[C@H](C)CC2=O)CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C22H34O3/c1-5-16-17(20(3)9-6-15(2)14-19(20)23)7-10-21(4)18(16)8-11-22(21)24-12-13-25-22/h5,15-18H,1,6-14H2,2-4H3/t15-,16+,17?,18?,20+,21-/m0/s1
InChIKeyAYZQNZBCNHVKEU-AIGLXODISA-N
MW346.51 g/mol
LogP4.75
Rot. Bonds2

About trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one

trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one (PubChem CID 58103714) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one
PubChem CID58103714
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Nametrans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one
SMILESC=C[C@@H]1C([C@@]2(C)CC[C@H](C)CC2=O)CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C22H34O3/c1-5-16-17(20(3)9-6-15(2)14-19(20)23)7-10-21(4)18(16)8-11-22(21)24-12-13-25-22/h5,15-18H,1,6-14H2,2-4H3/t15-,16+,17?,18?,20+,21-/m0/s1
InChIKeyAYZQNZBCNHVKEU-AIGLXODISA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.75
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 trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one (CID 58103714) is trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one is C=C[C@@H]1C([C@@]2(C)CC[C@H](C)CC2=O)CC[C@@]2(C)C1CCC21OCCO1.
What is the InChIKey of trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one?
The InChIKey is AYZQNZBCNHVKEU-AIGLXODISA-N. The full InChI is InChI=1S/C22H34O3/c1-5-16-17(20(3)9-6-15(2)14-19(20)23)7-10-21(4)18(16)8-11-22(21)24-12-13-25-22/h5,15-18H,1,6-14H2,2-4H3/t15-,16+,17?,18?,20+,21-/m0/s1.
What are the key properties of trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one?
trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one has a molecular weight of 346.51 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-2-[(4'R,7'aS)-4'-ethenyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 58103714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).