5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde

C23H31ClO5 — CID 172883269

IUPAC5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde
SMILESC/C(=C\CC1(C)C(C)CCC(=O)C1C)C(O)Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C23H31ClO5/c1-12(8-9-23(5)13(2)6-7-18(26)15(23)4)19(27)10-16-21(28)17(11-25)14(3)20(24)22(16)29/h8,11,13,15,19,27-29H,6-7,9-10H2,1-5H3/b12-8+
InChIKeyBOOMDDPJDDUVDC-XYOKQWHBSA-N
MW422.95 g/mol
LogP4.75
Rot. Bonds6

About 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde

5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde (PubChem CID 172883269) has the molecular formula C23H31ClO5 and a molecular weight of 422.95 g/mol. Its IUPAC name is 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde
PubChem CID172883269
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Name5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde
SMILESC/C(=C\CC1(C)C(C)CCC(=O)C1C)C(O)Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C23H31ClO5/c1-12(8-9-23(5)13(2)6-7-18(26)15(23)4)19(27)10-16-21(28)17(11-25)14(3)20(24)22(16)29/h8,11,13,15,19,27-29H,6-7,9-10H2,1-5H3/b12-8+
InChIKeyBOOMDDPJDDUVDC-XYOKQWHBSA-N
XLogP4.75
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-(hydroxymethyl)-5-[(1R,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
CID 125416233
[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate
CID 71551561
5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 163186888
2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde
CID 74478856
2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
CID 163059586
2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde
CID 101250968
2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde
CID 163188080
4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid
CID 10117298
[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-4-carboxylate
CID 11027613
2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide
CID 135544315
2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
CID 135430411
5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde
CID 123701878

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde (CID 172883269) is 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde is C/C(=C\CC1(C)C(C)CCC(=O)C1C)C(O)Cc1c(O)c(Cl)c(C)c(C=O)c1O.
What is the InChIKey of 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde?
The InChIKey is BOOMDDPJDDUVDC-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H31ClO5/c1-12(8-9-23(5)13(2)6-7-18(26)15(23)4)19(27)10-16-21(28)17(11-25)14(3)20(24)22(16)29/h8,11,13,15,19,27-29H,6-7,9-10H2,1-5H3/b12-8+.
What are the key properties of 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde?
5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde has a molecular weight of 422.95 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde is sourced from PubChem (CID 172883269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).