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

C23H31ClO5 — CID 11384681

IUPAC5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
SMILESC/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C23H31ClO5/c1-12(19(27)10-23(5)13(2)7-9-18(26)15(23)4)6-8-16-21(28)17(11-25)14(3)20(24)22(16)29/h6,11,13,15,19,27-29H,7-10H2,1-5H3/b12-6+/t13-,15+,19-,23+/m1/s1
InChIKeyXFTFIFNAWKMLKL-BYJVVKNHSA-N
MW422.95 g/mol
LogP4.75
Rot. Bonds6

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

5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde (PubChem CID 11384681) 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,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
PubChem CID11384681
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Name5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
SMILESC/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C23H31ClO5/c1-12(19(27)10-23(5)13(2)7-9-18(26)15(23)4)6-8-16-21(28)17(11-25)14(3)20(24)22(16)29/h6,11,13,15,19,27-29H,7-10H2,1-5H3/b12-6+/t13-,15+,19-,23+/m1/s1
InChIKeyXFTFIFNAWKMLKL-BYJVVKNHSA-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde (CID 11384681) is 5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde is C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of 5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde?
The InChIKey is XFTFIFNAWKMLKL-BYJVVKNHSA-N. The full InChI is InChI=1S/C23H31ClO5/c1-12(19(27)10-23(5)13(2)7-9-18(26)15(23)4)6-8-16-21(28)17(11-25)14(3)20(24)22(16)29/h6,11,13,15,19,27-29H,7-10H2,1-5H3/b12-6+/t13-,15+,19-,23+/m1/s1.
What are the key properties of 5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde?
5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-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,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde is sourced from PubChem (CID 11384681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).