2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone

C21H33NO4 — CID 124796235

IUPAC2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CC2(C1)OCC[C@H]2COCC1CCOCC1
InChIInChI=1S/C21H33NO4/c23-20(12-17-4-2-1-3-5-17)22-15-21(16-22)19(8-11-26-21)14-25-13-18-6-9-24-10-7-18/h4,18-19H,1-3,5-16H2/t19-/m0/s1
InChIKeyXMEVMRPCVYNKEA-IBGZPJMESA-N
MW363.50 g/mol
LogP2.94
Rot. Bonds6

About 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone

2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 124796235) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
PubChem CID124796235
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESO=C(CC1=CCCCC1)N1CC2(C1)OCC[C@H]2COCC1CCOCC1
InChIInChI=1S/C21H33NO4/c23-20(12-17-4-2-1-3-5-17)22-15-21(16-22)19(8-11-26-21)14-25-13-18-6-9-24-10-7-18/h4,18-19H,1-3,5-16H2/t19-/m0/s1
InChIKeyXMEVMRPCVYNKEA-IBGZPJMESA-N
XLogP2.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexen-1-yl)-1-[(8R)-8-(pyridin-2-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124791746
2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131663393
2-(cyclohexen-1-yl)-1-[(8R)-8-[2-(pyridin-2-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792473
1-[8-(cyclopropylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
CID 131649671
2-(cyclohexen-1-yl)-1-[(4R)-4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 124795904
(8R)-2-(oxan-4-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124789276
(3-fluoro-4-methylphenyl)-[8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658166
2-(cyclohexen-1-yl)-1-[5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 118738883
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 63563096
2-(cyclohexen-1-yl)-1-[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97476098
2-(cyclohexen-1-yl)-1-[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97419722
2-(5-fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 131658300

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone (CID 124796235) is 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone is O=C(CC1=CCCCC1)N1CC2(C1)OCC[C@H]2COCC1CCOCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
The InChIKey is XMEVMRPCVYNKEA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33NO4/c23-20(12-17-4-2-1-3-5-17)22-15-21(16-22)19(8-11-26-21)14-25-13-18-6-9-24-10-7-18/h4,18-19H,1-3,5-16H2/t19-/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone?
2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 363.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[(8S)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 124796235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).