3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde

C17H22N2O4 — CID 90460549

IUPAC3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn([C@H]2CCCCO2)nc1C1=CCC2(CC1)OCCO2
InChIInChI=1S/C17H22N2O4/c20-12-14-11-19(15-3-1-2-8-21-15)18-16(14)13-4-6-17(7-5-13)22-9-10-23-17/h4,11-12,15H,1-3,5-10H2/t15-/m1/s1
InChIKeyMKCFCQPAPQHHAJ-OAHLLOKOSA-N
MW318.37 g/mol
LogP2.71
Rot. Bonds3

About 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde

3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde (PubChem CID 90460549) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde
PubChem CID90460549
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn([C@H]2CCCCO2)nc1C1=CCC2(CC1)OCCO2
InChIInChI=1S/C17H22N2O4/c20-12-14-11-19(15-3-1-2-8-21-15)18-16(14)13-4-6-17(7-5-13)22-9-10-23-17/h4,11-12,15H,1-3,5-10H2/t15-/m1/s1
InChIKeyMKCFCQPAPQHHAJ-OAHLLOKOSA-N
XLogP2.71
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde (CID 90460549) is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde is O=Cc1cn([C@H]2CCCCO2)nc1C1=CCC2(CC1)OCCO2.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde?
The InChIKey is MKCFCQPAPQHHAJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-12-14-11-19(15-3-1-2-8-21-15)18-16(14)13-4-6-17(7-5-13)22-9-10-23-17/h4,11-12,15H,1-3,5-10H2/t15-/m1/s1.
What are the key properties of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde?
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde has a molecular weight of 318.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-[(2R)-oxan-2-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 90460549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).