3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde

C27H26O3 — CID 126648320

IUPAC3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde
SMILESO=Cc1cc(OCc2ccccc2)c2c(c1OCc1ccccc1)C1CCC2CC1
InChIInChI=1S/C27H26O3/c28-16-23-15-24(29-17-19-7-3-1-4-8-19)25-21-11-13-22(14-12-21)26(25)27(23)30-18-20-9-5-2-6-10-20/h1-10,15-16,21-22H,11-14,17-18H2
InChIKeyZLNOGXJHCJCECY-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.41
Rot. Bonds7

About 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde

3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde (PubChem CID 126648320) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde.

Molecular Properties

Compound Name3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde
PubChem CID126648320
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde
SMILESO=Cc1cc(OCc2ccccc2)c2c(c1OCc1ccccc1)C1CCC2CC1
InChIInChI=1S/C27H26O3/c28-16-23-15-24(29-17-19-7-3-1-4-8-19)25-21-11-13-22(14-12-21)26(25)27(23)30-18-20-9-5-2-6-10-20/h1-10,15-16,21-22H,11-14,17-18H2
InChIKeyZLNOGXJHCJCECY-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde
CID 73058387
6-methoxy-3-phenylmethoxy-4-prop-2-enyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 68584813
4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
2-phenylmethoxy-4-(phenylmethoxymethyl)benzaldehyde
CID 59839615
2-cyclopropyl-3-phenylmethoxyaniline
CID 171391047
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
2-methoxy-4-methyl-5-phenylmethoxybenzaldehyde
CID 71394668
2-phenylmethoxy-5-propan-2-ylbenzaldehyde
CID 87719757
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349
2-chloro-5-ethoxy-4-phenylmethoxybenzaldehyde
CID 890667

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde?
The IUPAC name of 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde (CID 126648320) is 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde.
What is the SMILES notation for 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde?
The canonical SMILES for 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde is O=Cc1cc(OCc2ccccc2)c2c(c1OCc1ccccc1)C1CCC2CC1.
What is the InChIKey of 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde?
The InChIKey is ZLNOGXJHCJCECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c28-16-23-15-24(29-17-19-7-3-1-4-8-19)25-21-11-13-22(14-12-21)26(25)27(23)30-18-20-9-5-2-6-10-20/h1-10,15-16,21-22H,11-14,17-18H2.
What are the key properties of 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde?
3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde has a molecular weight of 398.50 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde is sourced from PubChem (CID 126648320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).