3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde

C21H30O4 — CID 46210800

IUPAC3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde
SMILESO=CC1(c2ccccc2)COC2(CCCCCCCCCCC2)OO1
InChIInChI=1S/C21H30O4/c22-17-20(19-13-9-8-10-14-19)18-23-21(25-24-20)15-11-6-4-2-1-3-5-7-12-16-21/h8-10,13-14,17H,1-7,11-12,15-16,18H2
InChIKeyDEXYABTXRNYTGB-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.06
Rot. Bonds2

About 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde

3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde (PubChem CID 46210800) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde.

Molecular Properties

Compound Name3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde
PubChem CID46210800
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde
SMILESO=CC1(c2ccccc2)COC2(CCCCCCCCCCC2)OO1
InChIInChI=1S/C21H30O4/c22-17-20(19-13-9-8-10-14-19)18-23-21(25-24-20)15-11-6-4-2-1-3-5-7-12-16-21/h8-10,13-14,17H,1-7,11-12,15-16,18H2
InChIKeyDEXYABTXRNYTGB-UHFFFAOYSA-N
XLogP5.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenylcyclohexane-1-carbaldehyde
CID 14922606
(6S)-8,8-diphenyl-1,7-dioxaspiro[5.6]dodecane
CID 102454041
3-[(4-chlorophenyl)sulfonylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane
CID 46210643
8-methyl-6,7,10-trioxaspiro[4.5]decane-8-carbaldehyde
CID 46210798
7-(benzenesulfonylmethyl)-7-methyl-5,6,9-trioxaspiro[3.5]nonane
CID 11716356
(2-phenyloxan-2-yl)silane
CID 123975784
1-phenylcyclopropane-1-carbaldehyde
CID 11008055
2-phenyl-1,3-dioxolane-2-carbaldehyde
CID 11686994
1,1-diphenylcyclotetradecane
CID 175822005
(3R)-3-phenyloxolane-3-carbaldehyde
CID 98041318
3-[3-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-2-phenylpropylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 90978245
trans-(1R,2R)-1,2-diphenylcyclohexane-1,2-diol
CID 15915235

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde?
The IUPAC name of 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde (CID 46210800) is 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde.
What is the SMILES notation for 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde?
The canonical SMILES for 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde is O=CC1(c2ccccc2)COC2(CCCCCCCCCCC2)OO1.
What is the InChIKey of 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde?
The InChIKey is DEXYABTXRNYTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c22-17-20(19-13-9-8-10-14-19)18-23-21(25-24-20)15-11-6-4-2-1-3-5-7-12-16-21/h8-10,13-14,17H,1-7,11-12,15-16,18H2.
What are the key properties of 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde?
3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde has a molecular weight of 346.47 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane-3-carbaldehyde is sourced from PubChem (CID 46210800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).