8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate

C18H22O5 — CID 21307041

IUPAC8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)C1CC2(CCCO2)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22O5/c1-21-16(19)14-10-18(8-5-9-23-18)11-15(14)17(20)22-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3
InChIKeyCYYFCXCMFXFBKC-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.48
Rot. Bonds4

About 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate

8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 21307041) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Name8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID21307041
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)C1CC2(CCCO2)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22O5/c1-21-16(19)14-10-18(8-5-9-23-18)11-15(14)17(20)22-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3
InChIKeyCYYFCXCMFXFBKC-UHFFFAOYSA-N
XLogP2.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate (CID 21307041) is 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate is COC(=O)C1CC2(CCCO2)CC1C(=O)OCc1ccccc1.
What is the InChIKey of 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is CYYFCXCMFXFBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-21-16(19)14-10-18(8-5-9-23-18)11-15(14)17(20)22-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3.
What are the key properties of 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate?
8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 21307041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).