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

C23H32O4 — CID 13340395

IUPAC5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
SMILESCC1(C)COC2(CCC34OC3(CCC3C4=CCC4(C)C(=O)CCC34)C2)OC1
InChIInChI=1S/C23H32O4/c1-19(2)13-25-22(26-14-19)10-11-23-17-7-8-20(3)16(4-5-18(20)24)15(17)6-9-21(23,12-22)27-23/h7,15-16H,4-6,8-14H2,1-3H3
InChIKeyOXONFGNWQHJDNQ-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.17
Rot. Bonds

About 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

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 13340395) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 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 Name5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
PubChem CID13340395
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
SMILESCC1(C)COC2(CCC34OC3(CCC3C4=CCC4(C)C(=O)CCC34)C2)OC1
InChIInChI=1S/C23H32O4/c1-19(2)13-25-22(26-14-19)10-11-23-17-7-8-20(3)16(4-5-18(20)24)15(17)6-9-21(23,12-22)27-23/h7,15-16H,4-6,8-14H2,1-3H3
InChIKeyOXONFGNWQHJDNQ-UHFFFAOYSA-N
XLogP4.17
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(1'S,5'S,9'S,10'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 13340397
(1'R,5'S,9'S,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 87393646
ethane;(1'R,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 145160695
(1'R,5'S,6'S,9'S,10'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'-ol
CID 10992393
CID 123309809
CID 123309809
(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 59780402
(6'R)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 11221329
(1'R,5'S,6'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'-ol
CID 11450400
CID 88567010
CID 88567010
(1'S,5'S,6'R,9'R,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 54192588
CID 59204340
CID 59204340

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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 CC1(C)COC2(CCC34OC3(CCC3C4=CCC4(C)C(=O)CCC34)C2)OC1.
What is the InChIKey of 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 OXONFGNWQHJDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-19(2)13-25-22(26-14-19)10-11-23-17-7-8-20(3)16(4-5-18(20)24)15(17)6-9-21(23,12-22)27-23/h7,15-16H,4-6,8-14H2,1-3H3.
What are the key properties of 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?
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 372.51 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 13340395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).