3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde

C20H21ClO4 — CID 163905564

IUPAC3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde
SMILESCOC(=C1C2CC3CC4CC1CC34C2)c1c(Cl)c(O)cc(O)c1C=O
InChIInChI=1S/C20H21ClO4/c1-25-19(17-13(8-22)14(23)5-15(24)18(17)21)16-9-2-11-4-12-3-10(16)7-20(11,12)6-9/h5,8-12,23-24H,2-4,6-7H2,1H3
InChIKeyQNOZBZWNGYXITI-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.38
Rot. Bonds3

About 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde

3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde (PubChem CID 163905564) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde
PubChem CID163905564
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde
SMILESCOC(=C1C2CC3CC4CC1CC34C2)c1c(Cl)c(O)cc(O)c1C=O
InChIInChI=1S/C20H21ClO4/c1-25-19(17-13(8-22)14(23)5-15(24)18(17)21)16-9-2-11-4-12-3-10(16)7-20(11,12)6-9/h5,8-12,23-24H,2-4,6-7H2,1H3
InChIKeyQNOZBZWNGYXITI-UHFFFAOYSA-N
XLogP4.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde?
The IUPAC name of 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde (CID 163905564) is 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde.
What is the SMILES notation for 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde?
The canonical SMILES for 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde is COC(=C1C2CC3CC4CC1CC34C2)c1c(Cl)c(O)cc(O)c1C=O.
What is the InChIKey of 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde?
The InChIKey is QNOZBZWNGYXITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-25-19(17-13(8-22)14(23)5-15(24)18(17)21)16-9-2-11-4-12-3-10(16)7-20(11,12)6-9/h5,8-12,23-24H,2-4,6-7H2,1H3.
What are the key properties of 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde?
3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde has a molecular weight of 360.84 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,6-dihydroxy-2-[methoxy(11-tetracyclo[5.3.1.03,9.05,9]undecanylidene)methyl]benzaldehyde is sourced from PubChem (CID 163905564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).