16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one

C22H30O3 — CID 77443248

IUPAC16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one
SMILESCC12CC=C3CC4=C(CCC3C1CCC2=O)CC1(CC4)OCCCO1
InChIInChI=1S/C22H30O3/c1-21-9-7-16-13-15-8-10-22(24-11-2-12-25-22)14-17(15)3-4-18(16)19(21)5-6-20(21)23/h7,18-19H,2-6,8-14H2,1H3
InChIKeyHRSPEWHGIOGFHG-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.72
Rot. Bonds

About 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one

16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one (PubChem CID 77443248) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one.

Molecular Properties

Compound Name16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one
PubChem CID77443248
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one
SMILESCC12CC=C3CC4=C(CCC3C1CCC2=O)CC1(CC4)OCCCO1
InChIInChI=1S/C22H30O3/c1-21-9-7-16-13-15-8-10-22(24-11-2-12-25-22)14-17(15)3-4-18(16)19(21)5-6-20(21)23/h7,18-19H,2-6,8-14H2,1H3
InChIKeyHRSPEWHGIOGFHG-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.72
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 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one?
The IUPAC name of 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one (CID 77443248) is 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one.
What is the SMILES notation for 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one?
The canonical SMILES for 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one is CC12CC=C3CC4=C(CCC3C1CCC2=O)CC1(CC4)OCCCO1.
What is the InChIKey of 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one?
The InChIKey is HRSPEWHGIOGFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-21-9-7-16-13-15-8-10-22(24-11-2-12-25-22)14-17(15)3-4-18(16)19(21)5-6-20(21)23/h7,18-19H,2-6,8-14H2,1H3.
What are the key properties of 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one?
16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one has a molecular weight of 342.48 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one is sourced from PubChem (CID 77443248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).