4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde

C20H28N2O3 — CID 90460878

IUPAC4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde
SMILESCC1(C)CO[C@@]2(CC=C(c3cn([C@H]4CCCCO4)nc3C=O)CC2)C1
InChIInChI=1S/C20H28N2O3/c1-19(2)13-20(25-14-19)8-6-15(7-9-20)16-11-22(21-17(16)12-23)18-5-3-4-10-24-18/h6,11-12,18H,3-5,7-10,13-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyDSJUIOBHWQNGEH-UYAOXDASSA-N
MW344.46 g/mol
LogP4.15
Rot. Bonds3

About 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde

4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde (PubChem CID 90460878) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde
PubChem CID90460878
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde
SMILESCC1(C)CO[C@@]2(CC=C(c3cn([C@H]4CCCCO4)nc3C=O)CC2)C1
InChIInChI=1S/C20H28N2O3/c1-19(2)13-20(25-14-19)8-6-15(7-9-20)16-11-22(21-17(16)12-23)18-5-3-4-10-24-18/h6,11-12,18H,3-5,7-10,13-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyDSJUIOBHWQNGEH-UYAOXDASSA-N
XLogP4.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde?
The IUPAC name of 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde (CID 90460878) is 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde?
The canonical SMILES for 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde is CC1(C)CO[C@@]2(CC=C(c3cn([C@H]4CCCCO4)nc3C=O)CC2)C1.
What is the InChIKey of 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde?
The InChIKey is DSJUIOBHWQNGEH-UYAOXDASSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-19(2)13-20(25-14-19)8-6-15(7-9-20)16-11-22(21-17(16)12-23)18-5-3-4-10-24-18/h6,11-12,18H,3-5,7-10,13-14H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde?
4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde has a molecular weight of 344.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-3,3-dimethyl-1-oxaspiro[4.5]dec-7-en-8-yl]-1-[(2R)-oxan-2-yl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 90460878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).