(3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde

C23H30O7 — CID 163185527

IUPAC(3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde
SMILESCCCCCCCCC/C=C/C(=O)CCc1c(O)c(C=O)c2c(c1O)C(=O)O[C@H]2O
InChIInChI=1S/C23H30O7/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17(14-24)18-19(21(16)27)23(29)30-22(18)28/h10-11,14,22,26-28H,2-9,12-13H2,1H3/b11-10+/t22-/m1/s1
InChIKeyIPXWNHKZNHVKLL-NELJVSICSA-N
MW418.49 g/mol
LogP4.27
Rot. Bonds13

About (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde

(3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde (PubChem CID 163185527) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde
PubChem CID163185527
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name(3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde
SMILESCCCCCCCCC/C=C/C(=O)CCc1c(O)c(C=O)c2c(c1O)C(=O)O[C@H]2O
InChIInChI=1S/C23H30O7/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17(14-24)18-19(21(16)27)23(29)30-22(18)28/h10-11,14,22,26-28H,2-9,12-13H2,1H3/b11-10+/t22-/m1/s1
InChIKeyIPXWNHKZNHVKLL-NELJVSICSA-N
XLogP4.27
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid
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(Z)-hexadec-9-en-8-one
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henicos-9-en-11-one
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(E)-icos-11-en-10-one
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(E)-1-(benzenesulfonyl)undec-4-en-3-one
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(E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one
CID 127049681
4-oxohenicosa-5,12,15-trienal
CID 91135390
(E)-6-oxopentadec-4-enal
CID 10988341
(E)-1-(9H-xanthen-9-yl)tridec-3-en-2-one
CID 21268011
methyl (E)-9-oxooctadec-10-enoate
CID 13173899
2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one
CID 14883458

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde?
The IUPAC name of (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde (CID 163185527) is (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde.
What is the SMILES notation for (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde?
The canonical SMILES for (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde is CCCCCCCCC/C=C/C(=O)CCc1c(O)c(C=O)c2c(c1O)C(=O)O[C@H]2O.
What is the InChIKey of (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde?
The InChIKey is IPXWNHKZNHVKLL-NELJVSICSA-N. The full InChI is InChI=1S/C23H30O7/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17(14-24)18-19(21(16)27)23(29)30-22(18)28/h10-11,14,22,26-28H,2-9,12-13H2,1H3/b11-10+/t22-/m1/s1.
What are the key properties of (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde?
(3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde has a molecular weight of 418.49 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde is sourced from PubChem (CID 163185527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).