5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde

C18H18O6 — CID 87078799

IUPAC5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
SMILESCOc1cc(CCc2cc(C=O)c(O)c(OC)c2)cc(C=O)c1O
InChIInChI=1S/C18H18O6/c1-23-15-7-11(5-13(9-19)17(15)21)3-4-12-6-14(10-20)18(22)16(8-12)24-2/h5-10,21-22H,3-4H2,1-2H3
InChIKeyKDIXVUZGOKDUOW-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.53
Rot. Bonds7

About 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde

5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde (PubChem CID 87078799) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
PubChem CID87078799
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
SMILESCOc1cc(CCc2cc(C=O)c(O)c(OC)c2)cc(C=O)c1O
InChIInChI=1S/C18H18O6/c1-23-15-7-11(5-13(9-19)17(15)21)3-4-12-6-14(10-20)18(22)16(8-12)24-2/h5-10,21-22H,3-4H2,1-2H3
InChIKeyKDIXVUZGOKDUOW-UHFFFAOYSA-N
XLogP2.53
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-methoxy-5-propylbenzaldehyde
CID 14315769
2-hydroxy-3-methoxy-5-(2-oxoethyl)benzaldehyde
CID 89289969
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
5-amino-2-hydroxy-3-methoxybenzaldehyde
CID 155701195
5-ethoxy-2-hydroxy-3-methoxybenzaldehyde
CID 134891933
5-[(4-butylphenyl)diazenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 139070161
5-(3-bromoprop-1-enyl)-2-hydroxy-3-methoxybenzaldehyde
CID 169476016
2-hydroxy-5-[3-(hydroxymethyl)phenyl]-3-methoxybenzaldehyde
CID 59599926
2-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169474143
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630
2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
CID 520452
2-hydroxy-3-methoxybenzaldehyde
CID 8991

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde?
The IUPAC name of 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde (CID 87078799) is 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde.
What is the SMILES notation for 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde?
The canonical SMILES for 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde is COc1cc(CCc2cc(C=O)c(O)c(OC)c2)cc(C=O)c1O.
What is the InChIKey of 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde?
The InChIKey is KDIXVUZGOKDUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-23-15-7-11(5-13(9-19)17(15)21)3-4-12-6-14(10-20)18(22)16(8-12)24-2/h5-10,21-22H,3-4H2,1-2H3.
What are the key properties of 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde?
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde has a molecular weight of 330.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde is sourced from PubChem (CID 87078799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).