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

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

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Related Compounds

methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
methyl (2S)-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate;methyl (2S)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 162106511
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103739444
2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
CID 66718218
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
methyl (1S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 54162931
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate
CID 118309004

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).