6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone

C76H92O12 — CID 159229383

IUPAC6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone
SMILESCC(=O)c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1O.CC(=O)c1cc(CC=C(C)C)cc(CC=C(C)C)c1O.CC(C)=CCc1cc(CC=C(C)C)c2occ(C=O)c(=O)c2c1.CC(C)=CCc1cc2c(=O)c(C=O)coc2c(CC=C(C)C)c1O
InChIInChI=1S/C20H22O4.C20H22O3.C18H24O3.C18H24O2/c1-12(2)5-7-14-9-17-19(23)15(10-21)11-24-20(17)16(18(14)22)8-6-13(3)4;1-13(2)5-7-15-9-16(8-6-14(3)4)20-18(10-15)19(22)17(11-21)12-23-20;1-11(2)6-8-14-10-16(13(5)19)18(21)15(17(14)20)9-7-12(3)4;1-12(2)6-8-15-10-16(9-7-13(3)4)18(20)17(11-15)14(5)19/h5-6,9-11,22H,7-8H2,1-4H3;5-6,9-12H,7-8H2,1-4H3;6-7,10,20-21H,8-9H2,1-5H3;6-7,10-11,20H,8-9H2,1-5H3
InChIKeyKSRVINSRRQZRKT-UHFFFAOYSA-N
MW1197.56 g/mol
LogP17.88
Rot. Bonds20

About 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone

6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone (PubChem CID 159229383) has the molecular formula C76H92O12 and a molecular weight of 1197.56 g/mol. Its IUPAC name is 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone.

Molecular Properties

Compound Name6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone
PubChem CID159229383
Molecular FormulaC76H92O12
Molecular Weight1197.56 g/mol
Exact Mass1196.66
IUPAC Name6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone
SMILESCC(=O)c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1O.CC(=O)c1cc(CC=C(C)C)cc(CC=C(C)C)c1O.CC(C)=CCc1cc(CC=C(C)C)c2occ(C=O)c(=O)c2c1.CC(C)=CCc1cc2c(=O)c(C=O)coc2c(CC=C(C)C)c1O
InChIInChI=1S/C20H22O4.C20H22O3.C18H24O3.C18H24O2/c1-12(2)5-7-14-9-17-19(23)15(10-21)11-24-20(17)16(18(14)22)8-6-13(3)4;1-13(2)5-7-15-9-16(8-6-14(3)4)20-18(10-15)19(22)17(11-21)12-23-20;1-11(2)6-8-14-10-16(13(5)19)18(21)15(17(14)20)9-7-12(3)4;1-12(2)6-8-15-10-16(9-7-13(3)4)18(20)17(11-15)14(5)19/h5-6,9-11,22H,7-8H2,1-4H3;5-6,9-12H,7-8H2,1-4H3;6-7,10,20-21H,8-9H2,1-5H3;6-7,10-11,20H,8-9H2,1-5H3
InChIKeyKSRVINSRRQZRKT-UHFFFAOYSA-N
XLogP17.88
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.56
LogP ≤ 517.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone?
The IUPAC name of 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone (CID 159229383) is 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone.
What is the SMILES notation for 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone?
The canonical SMILES for 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone is CC(=O)c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1O.CC(=O)c1cc(CC=C(C)C)cc(CC=C(C)C)c1O.CC(C)=CCc1cc(CC=C(C)C)c2occ(C=O)c(=O)c2c1.CC(C)=CCc1cc2c(=O)c(C=O)coc2c(CC=C(C)C)c1O.
What is the InChIKey of 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone?
The InChIKey is KSRVINSRRQZRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4.C20H22O3.C18H24O3.C18H24O2/c1-12(2)5-7-14-9-17-19(23)15(10-21)11-24-20(17)16(18(14)22)8-6-13(3)4;1-13(2)5-7-15-9-16(8-6-14(3)4)20-18(10-15)19(22)17(11-21)12-23-20;1-11(2)6-8-14-10-16(13(5)19)18(21)15(17(14)20)9-7-12(3)4;1-12(2)6-8-15-10-16(9-7-13(3)4)18(20)17(11-15)14(5)19/h5-6,9-11,22H,7-8H2,1-4H3;5-6,9-12H,7-8H2,1-4H3;6-7,10,20-21H,8-9H2,1-5H3;6-7,10-11,20H,8-9H2,1-5H3.
What are the key properties of 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone?
6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone has a molecular weight of 1197.56 g/mol, XLogP of 17.88, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone;7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde;1-[2-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]ethanone is sourced from PubChem (CID 159229383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).