5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde

C23H31ClO4 — CID 164609142

IUPAC5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CC[C@@H](O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,19,26-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,19-,23+/m1/s1
InChIKeyMANQYFFRCUDVEW-RIVHCSBJSA-N
MW406.95 g/mol
LogP5.35
Rot. Bonds5

About 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde

5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde (PubChem CID 164609142) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
PubChem CID164609142
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Name5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CC[C@@H](O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,19,26-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,19-,23+/m1/s1
InChIKeyMANQYFFRCUDVEW-RIVHCSBJSA-N
XLogP5.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.95
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde (CID 164609142) is 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde is CC(/C=C/[C@@]1(C)[C@H](C)CC[C@@H](O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O.
What is the InChIKey of 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
The InChIKey is MANQYFFRCUDVEW-RIVHCSBJSA-N. The full InChI is InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,19,26-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,19-,23+/m1/s1.
What are the key properties of 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde?
5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde has a molecular weight of 406.95 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dihydroxy-3-[(2E,4E)-5-[(1R,2R,3R,6R)-3-hydroxy-1,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienyl]-6-methylbenzaldehyde is sourced from PubChem (CID 164609142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).