8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione

C38H50O6 — CID 162978775

IUPAC8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione
SMILESC=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)OC1=C(C(=O)c1ccc(O)c(O)c1)C(=O)C(CC=C(C)C)C2=O
InChIInChI=1S/C38H50O6/c1-22(2)11-14-27(25(7)8)20-38-21-28(16-12-23(3)4)37(9,10)44-36(38)32(33(41)26-15-18-30(39)31(40)19-26)34(42)29(35(38)43)17-13-24(5)6/h11-13,15,18-19,27-29,39-40H,7,14,16-17,20-21H2,1-6,8-10H3
InChIKeyKUESLMSPVYLPDD-UHFFFAOYSA-N
MW602.81 g/mol
LogP8.76
Rot. Bonds11

About 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione

8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione (PubChem CID 162978775) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione.

Molecular Properties

Compound Name8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione
PubChem CID162978775
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione
SMILESC=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)OC1=C(C(=O)c1ccc(O)c(O)c1)C(=O)C(CC=C(C)C)C2=O
InChIInChI=1S/C38H50O6/c1-22(2)11-14-27(25(7)8)20-38-21-28(16-12-23(3)4)37(9,10)44-36(38)32(33(41)26-15-18-30(39)31(40)19-26)34(42)29(35(38)43)17-13-24(5)6/h11-13,15,18-19,27-29,39-40H,7,14,16-17,20-21H2,1-6,8-10H3
InChIKeyKUESLMSPVYLPDD-UHFFFAOYSA-N
XLogP8.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione?
The IUPAC name of 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione (CID 162978775) is 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione.
What is the SMILES notation for 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione?
The canonical SMILES for 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione is C=C(C)C(CC=C(C)C)CC12CC(CC=C(C)C)C(C)(C)OC1=C(C(=O)c1ccc(O)c(O)c1)C(=O)C(CC=C(C)C)C2=O.
What is the InChIKey of 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione?
The InChIKey is KUESLMSPVYLPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O6/c1-22(2)11-14-27(25(7)8)20-38-21-28(16-12-23(3)4)37(9,10)44-36(38)32(33(41)26-15-18-30(39)31(40)19-26)34(42)29(35(38)43)17-13-24(5)6/h11-13,15,18-19,27-29,39-40H,7,14,16-17,20-21H2,1-6,8-10H3.
What are the key properties of 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione?
8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione has a molecular weight of 602.81 g/mol, XLogP of 8.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-3,4-dihydrochromene-5,7-dione is sourced from PubChem (CID 162978775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).