(6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde

C22H32O5 — CID 143270615

IUPAC(6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde
SMILESCC1(O)Cc2cc(O)c(O)c(C=O)c2O1.CCC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H22.C10H10O5/c1-5-6-9-12(4)10-7-8-11(2)3;1-10(14)3-5-2-7(12)8(13)6(4-11)9(5)15-10/h8-9H,5-7,10H2,1-4H3;2,4,12-14H,3H2,1H3/b12-9+;
InChIKeyFEJZHCIXHSNNDJ-NBYYMMLRSA-N
MW376.49 g/mol
LogP5.03
Rot. Bonds6

About (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde

(6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde (PubChem CID 143270615) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde.

Molecular Properties

Compound Name(6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde
PubChem CID143270615
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde
SMILESCC1(O)Cc2cc(O)c(O)c(C=O)c2O1.CCC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H22.C10H10O5/c1-5-6-9-12(4)10-7-8-11(2)3;1-10(14)3-5-2-7(12)8(13)6(4-11)9(5)15-10/h8-9H,5-7,10H2,1-4H3;2,4,12-14H,3H2,1H3/b12-9+;
InChIKeyFEJZHCIXHSNNDJ-NBYYMMLRSA-N
XLogP5.03
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde
CID 74033415
(2S)-2,7,8-trimethyl-2-[(3E,7Z)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242639
(2R)-2,7,8-trimethyl-2-[(3E,7Z)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242642
(2S)-2,7,8-trimethyl-2-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 102242640
2-methyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrobenzo[h]chromen-6-ol
CID 54322296
(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
(2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
CID 162963850
5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one
CID 146682212
4,6-dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzaldehyde
CID 162977247
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
5',6'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
CID 162911135
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317377

Frequently Asked Questions

What is the IUPAC name of (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde?
The IUPAC name of (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde (CID 143270615) is (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde.
What is the SMILES notation for (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde?
The canonical SMILES for (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde is CC1(O)Cc2cc(O)c(O)c(C=O)c2O1.CCC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde?
The InChIKey is FEJZHCIXHSNNDJ-NBYYMMLRSA-N. The full InChI is InChI=1S/C12H22.C10H10O5/c1-5-6-9-12(4)10-7-8-11(2)3;1-10(14)3-5-2-7(12)8(13)6(4-11)9(5)15-10/h8-9H,5-7,10H2,1-4H3;2,4,12-14H,3H2,1H3/b12-9+;.
What are the key properties of (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde?
(6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde has a molecular weight of 376.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,6-dimethyldeca-2,6-diene;2,5,6-trihydroxy-2-methyl-3H-1-benzofuran-7-carbaldehyde is sourced from PubChem (CID 143270615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).