3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one

C21H30O4 — CID 177368222

IUPAC3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one
SMILESCC1CC2(CC3CCC2C3)OC1=O.O=C1CCC2(CC3CCC2C3)O1
InChIInChI=1S/C11H16O2.C10H14O2/c1-7-5-11(13-10(7)12)6-8-2-3-9(11)4-8;11-9-3-4-10(12-9)6-7-1-2-8(10)5-7/h7-9H,2-6H2,1H3;7-8H,1-6H2
InChIKeyWVPDTCKEBSWRQL-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.01
Rot. Bonds

About 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one

3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one (PubChem CID 177368222) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one.

Molecular Properties

Compound Name3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one
PubChem CID177368222
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one
SMILESCC1CC2(CC3CCC2C3)OC1=O.O=C1CCC2(CC3CCC2C3)O1
InChIInChI=1S/C11H16O2.C10H14O2/c1-7-5-11(13-10(7)12)6-8-2-3-9(11)4-8;11-9-3-4-10(12-9)6-7-1-2-8(10)5-7/h7-9H,2-6H2,1H3;7-8H,1-6H2
InChIKeyWVPDTCKEBSWRQL-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one?
The IUPAC name of 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one (CID 177368222) is 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one.
What is the SMILES notation for 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one?
The canonical SMILES for 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one is CC1CC2(CC3CCC2C3)OC1=O.O=C1CCC2(CC3CCC2C3)O1.
What is the InChIKey of 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one?
The InChIKey is WVPDTCKEBSWRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C10H14O2/c1-7-5-11(13-10(7)12)6-8-2-3-9(11)4-8;11-9-3-4-10(12-9)6-7-1-2-8(10)5-7/h7-9H,2-6H2,1H3;7-8H,1-6H2.
What are the key properties of 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one?
3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one has a molecular weight of 346.47 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylspiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one is sourced from PubChem (CID 177368222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).