7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione

C19H18O4 — CID 162970336

IUPAC7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione
SMILESCC(C)=CCC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C=C3O)O1
InChIInChI=1S/C19H18O4/c1-11(2)6-8-19(3)9-7-13-16(23-19)5-4-12-14(20)10-15(21)18(22)17(12)13/h4-7,9-10,20H,8H2,1-3H3
InChIKeyKZVBCYKYBAKFQX-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.87
Rot. Bonds2

About 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione

7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione (PubChem CID 162970336) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione.

Molecular Properties

Compound Name7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione
PubChem CID162970336
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione
SMILESCC(C)=CCC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C=C3O)O1
InChIInChI=1S/C19H18O4/c1-11(2)6-8-19(3)9-7-13-16(23-19)5-4-12-14(20)10-15(21)18(22)17(12)13/h4-7,9-10,20H,8H2,1-3H3
InChIKeyKZVBCYKYBAKFQX-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(1,4-dioxonaphthalen-2-yl)-7-hydroxy-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-9,10-dione
CID 4301466
7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione
CID 161355132
9-hydroxy-8-[3-[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl]-3,3-dimethylbenzo[f]chromene-7,10-dione
CID 136862759
8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione
CID 135908162
(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[g]chromene-5,10-dione
CID 162973482
(2R)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CID 100967920
1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione
CID 11544552
7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one
CID 162843918
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione?
The IUPAC name of 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione (CID 162970336) is 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione.
What is the SMILES notation for 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione?
The canonical SMILES for 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione is CC(C)=CCC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C=C3O)O1.
What is the InChIKey of 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione?
The InChIKey is KZVBCYKYBAKFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-11(2)6-8-19(3)9-7-13-16(23-19)5-4-12-14(20)10-15(21)18(22)17(12)13/h4-7,9-10,20H,8H2,1-3H3.
What are the key properties of 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione?
7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione has a molecular weight of 310.35 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione is sourced from PubChem (CID 162970336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).