8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde

C18H21ClO3 — CID 10245493

IUPAC8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
SMILESCC(C)=CCCC1(C)C=Cc2c(O)c(C=O)c(C)c(Cl)c2O1
InChIInChI=1S/C18H21ClO3/c1-11(2)6-5-8-18(4)9-7-13-16(21)14(10-20)12(3)15(19)17(13)22-18/h6-7,9-10,21H,5,8H2,1-4H3
InChIKeyLKRUMGDCBJPQFA-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.08
Rot. Bonds4

About 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde

8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde (PubChem CID 10245493) has the molecular formula C18H21ClO3 and a molecular weight of 320.82 g/mol. Its IUPAC name is 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde.

Molecular Properties

Compound Name8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
PubChem CID10245493
Molecular FormulaC18H21ClO3
Molecular Weight320.82 g/mol
Exact Mass320.12
IUPAC Name8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
SMILESCC(C)=CCCC1(C)C=Cc2c(O)c(C=O)c(C)c(Cl)c2O1
InChIInChI=1S/C18H21ClO3/c1-11(2)6-5-8-18(4)9-7-13-16(21)14(10-20)12(3)15(19)17(13)22-18/h6-7,9-10,21H,5,8H2,1-4H3
InChIKeyLKRUMGDCBJPQFA-UHFFFAOYSA-N
XLogP5.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol
CID 126565118
2,8-dimethyl-2-(4-methylpent-3-enyl)-6-(4-methylphenyl)chromen-5-amine
CID 135271324
4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
CID 162664301
(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
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde
CID 123701878
4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 71545493
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one
CID 122203736
11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one
CID 162986751

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde?
The IUPAC name of 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde (CID 10245493) is 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde.
What is the SMILES notation for 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde?
The canonical SMILES for 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde is CC(C)=CCCC1(C)C=Cc2c(O)c(C=O)c(C)c(Cl)c2O1.
What is the InChIKey of 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde?
The InChIKey is LKRUMGDCBJPQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO3/c1-11(2)6-5-8-18(4)9-7-13-16(21)14(10-20)12(3)15(19)17(13)22-18/h6-7,9-10,21H,5,8H2,1-4H3.
What are the key properties of 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde?
8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde has a molecular weight of 320.82 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde is sourced from PubChem (CID 10245493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).