5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

C23H27ClO5 — CID 10477147

IUPAC5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESC/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C23H27ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,11-12,27-28H,6-7,10H2,1-5H3/b13-9+,14-8+
InChIKeyNBIWEELILKYZAL-UAUIHIKDSA-N
MW418.92 g/mol
LogP5.35
Rot. Bonds7

About 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (PubChem CID 10477147) has the molecular formula C23H27ClO5 and a molecular weight of 418.92 g/mol. Its IUPAC name is 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
PubChem CID10477147
Molecular FormulaC23H27ClO5
Molecular Weight418.92 g/mol
Exact Mass418.15
IUPAC Name5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESC/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C23H27ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,11-12,27-28H,6-7,10H2,1-5H3/b13-9+,14-8+
InChIKeyNBIWEELILKYZAL-UAUIHIKDSA-N
XLogP5.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde with MolForge

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Related Compounds

3-Chloro-4,6-dihydroxy-2-methyl-5-((2E,4E)-3-methyl-5-((1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadien-1-yl)benzaldehyde
CID 11258227
Ascofuranone
CID 6434242
Colletochlorin B
CID 6439644
Ilicicolin A
CID 6445117
Ascofuranol
CID 6452491
Ilicicolin C
CID 24094116
(5z)-12-Chloro-13,15-Dihydroxy-4,7,8,9-Tetrahydro-2-Benzoxacyclotridecine-1,10(3h,11h)-Dione
CID 11963551
Microlactone, 15c
CID 24824498
4-O-Methylascochlorin
CID 6441595
(5Z)-13-Chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione
CID 24916788
Microlactone, 15b
CID 11046412
NCGC00380324-01_C23H29ClO5_Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3-methyl-7-[(2S)-tetrahydro-5,5-dimethyl-4-oxo-2-furanyl]-2,6-octadien-1-yl]-
CID 75528770

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (CID 10477147) is 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)C1=CC(=O)C(C)(C)O1.
What is the InChIKey of 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The InChIKey is NBIWEELILKYZAL-UAUIHIKDSA-N. The full InChI is InChI=1S/C23H27ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,11-12,27-28H,6-7,10H2,1-5H3/b13-9+,14-8+.
What are the key properties of 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde has a molecular weight of 418.92 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is sourced from PubChem (CID 10477147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).