5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene

C27H35ClO5 — CID 142016304

IUPAC5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene
SMILESC=CC.COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)CC/C=C(\C)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C24H29ClO5.C3H6/c1-14(8-7-9-15(2)19-12-20(27)24(4,5)30-19)10-11-17-22(28)18(13-26)16(3)21(25)23(17)29-6;1-3-2/h9-10,12-13,28H,7-8,11H2,1-6H3;3H,1H2,2H3/b14-10+,15-9+;
InChIKeyKXOQMEQKBDYNAH-ASTJTSQASA-N
MW475.03 g/mol
LogP6.84
Rot. Bonds8

About 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene

5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene (PubChem CID 142016304) has the molecular formula C27H35ClO5 and a molecular weight of 475.03 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-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene.

Molecular Properties

Compound Name5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene
PubChem CID142016304
Molecular FormulaC27H35ClO5
Molecular Weight475.03 g/mol
Exact Mass474.22
IUPAC Name5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene
SMILESC=CC.COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)CC/C=C(\C)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C24H29ClO5.C3H6/c1-14(8-7-9-15(2)19-12-20(27)24(4,5)30-19)10-11-17-22(28)18(13-26)16(3)21(25)23(17)29-6;1-3-2/h9-10,12-13,28H,7-8,11H2,1-6H3;3H,1H2,2H3/b14-10+,15-9+;
InChIKeyKXOQMEQKBDYNAH-ASTJTSQASA-N
XLogP6.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 56.84
H-Bond Donors ≤ 51
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-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene with MolForge

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Related Compounds

5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
CID 11704751
methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate
CID 11547730
5-chloro-2,4-dihydroxy-3-[(2E,6E,8E)-8-methoxy-3,7,9-trimethylundeca-2,6,8-trienyl]-6-methylbenzaldehyde
CID 135191935
[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate
CID 123989170
[3-acetyloxy-4-chloro-2-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-6-formyl-5-methylphenyl] acetate
CID 90862491
5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 76512809
5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 162983933
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11-trimethylpentadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 172636036
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317377
5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde
CID 157464663
2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14Z)-3,7,11-trimethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 171662232
(2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde
CID 139590957

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-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene?
The IUPAC name of 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene (CID 142016304) is 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene.
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-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene?
The canonical SMILES for 5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene is C=CC.COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)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-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene?
The InChIKey is KXOQMEQKBDYNAH-ASTJTSQASA-N. The full InChI is InChI=1S/C24H29ClO5.C3H6/c1-14(8-7-9-15(2)19-12-20(27)24(4,5)30-19)10-11-17-22(28)18(13-26)16(3)21(25)23(17)29-6;1-3-2/h9-10,12-13,28H,7-8,11H2,1-6H3;3H,1H2,2H3/b14-10+,15-9+;.
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-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene?
5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene has a molecular weight of 475.03 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 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-hydroxy-4-methoxy-6-methylbenzaldehyde;prop-1-ene is sourced from PubChem (CID 142016304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).