8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione

C38H44O9 — CID 162944966

IUPAC8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione
SMILESCC(C)=CCCC(C)=CCC1(CC=C(C)C)C(=O)C(=C(O)c2ccc(O)c(O)c2)C2=C(C1=O)C(c1occc(=O)c1O)CC(C)(C)O2
InChIInChI=1S/C38H44O9/c1-21(2)9-8-10-23(5)14-17-38(16-13-22(3)4)35(44)29-25(33-32(43)27(40)15-18-46-33)20-37(6,7)47-34(29)30(36(38)45)31(42)24-11-12-26(39)28(41)19-24/h9,11-15,18-19,25,39,41-43H,8,10,16-17,20H2,1-7H3
InChIKeyOMWSOXHVURFRQR-UHFFFAOYSA-N
MW644.76 g/mol
LogP7.84
Rot. Bonds9

About 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione

8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione (PubChem CID 162944966) has the molecular formula C38H44O9 and a molecular weight of 644.76 g/mol. Its IUPAC name is 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione.

Molecular Properties

Compound Name8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione
PubChem CID162944966
Molecular FormulaC38H44O9
Molecular Weight644.76 g/mol
Exact Mass644.30
IUPAC Name8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione
SMILESCC(C)=CCCC(C)=CCC1(CC=C(C)C)C(=O)C(=C(O)c2ccc(O)c(O)c2)C2=C(C1=O)C(c1occc(=O)c1O)CC(C)(C)O2
InChIInChI=1S/C38H44O9/c1-21(2)9-8-10-23(5)14-17-38(16-13-22(3)4)35(44)29-25(33-32(43)27(40)15-18-46-33)20-37(6,7)47-34(29)30(36(38)45)31(42)24-11-12-26(39)28(41)19-24/h9,11-15,18-19,25,39,41-43H,8,10,16-17,20H2,1-7H3
InChIKeyOMWSOXHVURFRQR-UHFFFAOYSA-N
XLogP7.84
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1,7-bis(3,7-dimethylocta-2,6-dienyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 3528
(1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 53364454
(1R,5R,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 132598259
(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 139031176
(1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 134152018
3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-5-(3-methylbut-2-enyl)-7-prop-1-en-2-ylbicyclo[3.3.2]decane-2,4,9-trione
CID 72763153
(1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102283767
(1R,3Z,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
CID 177408078
3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(6-methyl-3-prop-1-en-2-ylhept-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 163058714
(1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 46184317
(1R,5S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162877168
(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 163047352

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione?
The IUPAC name of 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione (CID 162944966) is 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione.
What is the SMILES notation for 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione?
The canonical SMILES for 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione is CC(C)=CCCC(C)=CCC1(CC=C(C)C)C(=O)C(=C(O)c2ccc(O)c(O)c2)C2=C(C1=O)C(c1occc(=O)c1O)CC(C)(C)O2.
What is the InChIKey of 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione?
The InChIKey is OMWSOXHVURFRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O9/c1-21(2)9-8-10-23(5)14-17-38(16-13-22(3)4)35(44)29-25(33-32(43)27(40)15-18-46-33)20-37(6,7)47-34(29)30(36(38)45)31(42)24-11-12-26(39)28(41)19-24/h9,11-15,18-19,25,39,41-43H,8,10,16-17,20H2,1-7H3.
What are the key properties of 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione?
8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione has a molecular weight of 644.76 g/mol, XLogP of 7.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-(3,7-dimethylocta-2,6-dienyl)-4-(3-hydroxy-4-oxopyran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,7-dione is sourced from PubChem (CID 162944966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).