5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde

C44H46O8 — CID 89106910

IUPAC5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde
SMILESCc1cc(C2(c3cc(C)c(O)c(C=O)c3)CCC(C3CCC(c4cc(C)c(O)c(C=O)c4)(c4cc(C)c(O)c(C=O)c4)CC3)CC2)cc(C=O)c1O
InChIInChI=1S/C44H46O8/c1-25-13-35(17-31(21-45)39(25)49)43(36-14-26(2)40(50)32(18-36)22-46)9-5-29(6-10-43)30-7-11-44(12-8-30,37-15-27(3)41(51)33(19-37)23-47)38-16-28(4)42(52)34(20-38)24-48/h13-24,29-30,49-52H,5-12H2,1-4H3
InChIKeyRZDWMJCQIDZUGU-UHFFFAOYSA-N
MW702.84 g/mol
LogP8.65
Rot. Bonds9

About 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde

5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde (PubChem CID 89106910) has the molecular formula C44H46O8 and a molecular weight of 702.84 g/mol. Its IUPAC name is 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde.

Molecular Properties

Compound Name5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde
PubChem CID89106910
Molecular FormulaC44H46O8
Molecular Weight702.84 g/mol
Exact Mass702.32
IUPAC Name5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde
SMILESCc1cc(C2(c3cc(C)c(O)c(C=O)c3)CCC(C3CCC(c4cc(C)c(O)c(C=O)c4)(c4cc(C)c(O)c(C=O)c4)CC3)CC2)cc(C=O)c1O
InChIInChI=1S/C44H46O8/c1-25-13-35(17-31(21-45)39(25)49)43(36-14-26(2)40(50)32(18-36)22-46)9-5-29(6-10-43)30-7-11-44(12-8-30,37-15-27(3)41(51)33(19-37)23-47)38-16-28(4)42(52)34(20-38)24-48/h13-24,29-30,49-52H,5-12H2,1-4H3
InChIKeyRZDWMJCQIDZUGU-UHFFFAOYSA-N
XLogP8.65
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde?
The IUPAC name of 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde (CID 89106910) is 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde.
What is the SMILES notation for 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde?
The canonical SMILES for 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde is Cc1cc(C2(c3cc(C)c(O)c(C=O)c3)CCC(C3CCC(c4cc(C)c(O)c(C=O)c4)(c4cc(C)c(O)c(C=O)c4)CC3)CC2)cc(C=O)c1O.
What is the InChIKey of 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde?
The InChIKey is RZDWMJCQIDZUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O8/c1-25-13-35(17-31(21-45)39(25)49)43(36-14-26(2)40(50)32(18-36)22-46)9-5-29(6-10-43)30-7-11-44(12-8-30,37-15-27(3)41(51)33(19-37)23-47)38-16-28(4)42(52)34(20-38)24-48/h13-24,29-30,49-52H,5-12H2,1-4H3.
What are the key properties of 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde?
5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde has a molecular weight of 702.84 g/mol, XLogP of 8.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4,4-bis(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-1-(3-formyl-4-hydroxy-5-methylphenyl)cyclohexyl]-2-hydroxy-3-methylbenzaldehyde is sourced from PubChem (CID 89106910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).