5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde

C19H25ClO4 — CID 78225359

IUPAC5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde
SMILESC/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H](C)O
InChIInChI=1S/C19H25ClO4/c1-11(6-5-7-12(2)14(4)22)8-9-15-18(23)16(10-21)13(3)17(20)19(15)24/h7-8,10,14,22-24H,5-6,9H2,1-4H3/b11-8+,12-7+/t14-/m0/s1
InChIKeyOFCDDOBCQZHXDK-KCURMNHOSA-N
MW352.86 g/mol
LogP4.47
Rot. Bonds7

About 5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde

5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde (PubChem CID 78225359) has the molecular formula C19H25ClO4 and a molecular weight of 352.86 g/mol. Its IUPAC name is 5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde
PubChem CID78225359
Molecular FormulaC19H25ClO4
Molecular Weight352.86 g/mol
Exact Mass352.14
IUPAC Name5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde
SMILESC/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H](C)O
InChIInChI=1S/C19H25ClO4/c1-11(6-5-7-12(2)14(4)22)8-9-15-18(23)16(10-21)13(3)17(20)19(15)24/h7-8,10,14,22-24H,5-6,9H2,1-4H3/b11-8+,12-7+/t14-/m0/s1
InChIKeyOFCDDOBCQZHXDK-KCURMNHOSA-N
XLogP4.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
3-Chloro-2,6-dihydroxy-4-methylbenzaldehyde
CID 6426722
Ilicicolin A
CID 6445117
Ascofuranol
CID 6452491
Ilicicolin C
CID 24094116
Microlactone, 15c
CID 24824498
4-O-Methylascochlorin
CID 6441595
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
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde (CID 78225359) is 5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde is C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H](C)O.
What is the InChIKey of 5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde?
The InChIKey is OFCDDOBCQZHXDK-KCURMNHOSA-N. The full InChI is InChI=1S/C19H25ClO4/c1-11(6-5-7-12(2)14(4)22)8-9-15-18(23)16(10-21)13(3)17(20)19(15)24/h7-8,10,14,22-24H,5-6,9H2,1-4H3/b11-8+,12-7+/t14-/m0/s1.
What are the key properties of 5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde?
5-chloro-2,4-dihydroxy-3-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde has a molecular weight of 352.86 g/mol, XLogP of 4.47, 7 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,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dienyl]-6-methylbenzaldehyde is sourced from PubChem (CID 78225359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).