(1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one

C25H34O4 — CID 13490874

IUPAC(1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
SMILESC/C=C1\C[C@H]2[C@@H]3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@]2(C)C1=O)OCC(C)(C)CO6
InChIInChI=1S/C25H34O4/c1-5-16-12-19-17-6-9-23-13-24(27-14-21(2,3)15-28-24)10-11-25(23,29-23)18(17)7-8-22(19,4)20(16)26/h5,7,17,19H,6,8-15H2,1-4H3/b16-5+/t17-,19+,22+,23-,25-/m1/s1
InChIKeyWIKOKIFUVWLLIM-SGIRCWCVSA-N
MW398.54 g/mol
LogP4.73
Rot. Bonds

About (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one

(1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one (PubChem CID 13490874) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one.

Molecular Properties

Compound Name(1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
PubChem CID13490874
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
SMILESC/C=C1\C[C@H]2[C@@H]3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@]2(C)C1=O)OCC(C)(C)CO6
InChIInChI=1S/C25H34O4/c1-5-16-12-19-17-6-9-23-13-24(27-14-21(2,3)15-28-24)10-11-25(23,29-23)18(17)7-8-22(19,4)20(16)26/h5,7,17,19H,6,8-15H2,1-4H3/b16-5+/t17-,19+,22+,23-,25-/m1/s1
InChIKeyWIKOKIFUVWLLIM-SGIRCWCVSA-N
XLogP4.73
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one with MolForge

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Related Compounds

(1'R,5'S,9'S,10'S,13'R)-5'-Methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 10735192
(1S,3R,8R,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione
CID 14286072
[(1S,3R,8R,10S,11R,16S,17R)-5,11,15,15-tetramethyl-6,14-dioxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-dien-17-yl] acetate
CID 100951693
(1S,3R,8S,10S,11R,16S)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,12-diene-6,14-dione
CID 162916956
(1'R,5'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 88534346
[(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate
CID 10477011
(1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 11015558
5'-Methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 3422024
5,10-Epoxy-5alpha,10alpha-estr-9(11)-ene-3,17-dione 3-(2,2-dimethylpropane-1,3-diyl) ketal
CID 10904793
[(1'R,5'S,6'R,9'S,10'S,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate
CID 12136713
5,5,5'-Trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396

Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one?
The IUPAC name of (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one (CID 13490874) is (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one.
What is the SMILES notation for (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one?
The canonical SMILES for (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one is C/C=C1\C[C@H]2[C@@H]3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@]2(C)C1=O)OCC(C)(C)CO6.
What is the InChIKey of (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one?
The InChIKey is WIKOKIFUVWLLIM-SGIRCWCVSA-N. The full InChI is InChI=1S/C25H34O4/c1-5-16-12-19-17-6-9-23-13-24(27-14-21(2,3)15-28-24)10-11-25(23,29-23)18(17)7-8-22(19,4)20(16)26/h5,7,17,19H,6,8-15H2,1-4H3/b16-5+/t17-,19+,22+,23-,25-/m1/s1.
What are the key properties of (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one?
(1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one has a molecular weight of 398.54 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,7'E,9'S,10'S,13'R)-7'-ethylidene-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one is sourced from PubChem (CID 13490874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).