2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one

C21H32O4 — CID 76732001

IUPAC2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one
SMILESCC12CCC(=O)OCC1CCC1C2CCC2(C)C1CCC21OCCO1
InChIInChI=1S/C21H32O4/c1-19-8-7-18(22)23-13-14(19)3-4-15-16(19)5-9-20(2)17(15)6-10-21(20)24-11-12-25-21/h14-17H,3-13H2,1-2H3
InChIKeyJNZSJRVZKNTWCE-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.93
Rot. Bonds

About 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one

2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one (PubChem CID 76732001) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one.

Molecular Properties

Compound Name2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one
PubChem CID76732001
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one
SMILESCC12CCC(=O)OCC1CCC1C2CCC2(C)C1CCC21OCCO1
InChIInChI=1S/C21H32O4/c1-19-8-7-18(22)23-13-14(19)3-4-15-16(19)5-9-20(2)17(15)6-10-21(20)24-11-12-25-21/h14-17H,3-13H2,1-2H3
InChIKeyJNZSJRVZKNTWCE-UHFFFAOYSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one?
The IUPAC name of 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one (CID 76732001) is 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one.
What is the SMILES notation for 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one?
The canonical SMILES for 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one is CC12CCC(=O)OCC1CCC1C2CCC2(C)C1CCC21OCCO1.
What is the InChIKey of 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one?
The InChIKey is JNZSJRVZKNTWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-19-8-7-18(22)23-13-14(19)3-4-15-16(19)5-9-20(2)17(15)6-10-21(20)24-11-12-25-21/h14-17H,3-13H2,1-2H3.
What are the key properties of 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one?
2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one has a molecular weight of 348.48 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one is sourced from PubChem (CID 76732001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).