2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione

C22H26O5 — CID 91235563

IUPAC2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
SMILESCC12CCC(=O)C=C1CC(C1CC3(C)C(=CC1=O)CCC31OCCO1)C2=O
InChIInChI=1S/C22H26O5/c1-20-5-4-15(23)9-14(20)10-16(19(20)25)17-12-21(2)13(11-18(17)24)3-6-22(21)26-7-8-27-22/h9,11,16-17H,3-8,10,12H2,1-2H3
InChIKeyRYPPOXOAUZMYJP-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.93
Rot. Bonds1

About 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione

2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione (PubChem CID 91235563) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione.

Molecular Properties

Compound Name2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
PubChem CID91235563
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
SMILESCC12CCC(=O)C=C1CC(C1CC3(C)C(=CC1=O)CCC31OCCO1)C2=O
InChIInChI=1S/C22H26O5/c1-20-5-4-15(23)9-14(20)10-16(19(20)25)17-12-21(2)13(11-18(17)24)3-6-22(21)26-7-8-27-22/h9,11,16-17H,3-8,10,12H2,1-2H3
InChIKeyRYPPOXOAUZMYJP-UHFFFAOYSA-N
XLogP2.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione?
The IUPAC name of 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione (CID 91235563) is 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione.
What is the SMILES notation for 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione?
The canonical SMILES for 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione is CC12CCC(=O)C=C1CC(C1CC3(C)C(=CC1=O)CCC31OCCO1)C2=O.
What is the InChIKey of 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione?
The InChIKey is RYPPOXOAUZMYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-20-5-4-15(23)9-14(20)10-16(19(20)25)17-12-21(2)13(11-18(17)24)3-6-22(21)26-7-8-27-22/h9,11,16-17H,3-8,10,12H2,1-2H3.
What are the key properties of 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione?
2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione has a molecular weight of 370.45 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a-methyl-6-oxospiro[1,2,4,5-tetrahydroindene-3,2'-1,3-dioxolane]-5-yl)-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione is sourced from PubChem (CID 91235563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).