5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione

C21H20O6 — CID 162904198

IUPAC5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione
SMILESCC1Cc2c(c(O)cc3cc4c(c(O)c23)C(=O)C(C)C(=O)C4(C)C)C(=O)O1
InChIInChI=1S/C21H20O6/c1-8-5-11-14-10(7-13(22)15(11)20(26)27-8)6-12-16(18(14)24)17(23)9(2)19(25)21(12,3)4/h6-9,22,24H,5H2,1-4H3
InChIKeyVLWLCFZSWPLWOA-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.03
Rot. Bonds

About 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione

5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione (PubChem CID 162904198) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione.

Molecular Properties

Compound Name5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione
PubChem CID162904198
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione
SMILESCC1Cc2c(c(O)cc3cc4c(c(O)c23)C(=O)C(C)C(=O)C4(C)C)C(=O)O1
InChIInChI=1S/C21H20O6/c1-8-5-11-14-10(7-13(22)15(11)20(26)27-8)6-12-16(18(14)24)17(23)9(2)19(25)21(12,3)4/h6-9,22,24H,5H2,1-4H3
InChIKeyVLWLCFZSWPLWOA-UHFFFAOYSA-N
XLogP3.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
(1S,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione
CID 102194063
(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 164517324
5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 11687510
5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone
CID 90980319
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145
(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
CID 44577733
(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
CID 14807793
(3R)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 132850138
(1R,6S,14R,15S,17R,20R,22S)-10,15,20-trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione
CID 46844355
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069

Frequently Asked Questions

What is the IUPAC name of 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione?
The IUPAC name of 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione (CID 162904198) is 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione.
What is the SMILES notation for 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione?
The canonical SMILES for 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione is CC1Cc2c(c(O)cc3cc4c(c(O)c23)C(=O)C(C)C(=O)C4(C)C)C(=O)O1.
What is the InChIKey of 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione?
The InChIKey is VLWLCFZSWPLWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-8-5-11-14-10(7-13(22)15(11)20(26)27-8)6-12-16(18(14)24)17(23)9(2)19(25)21(12,3)4/h6-9,22,24H,5H2,1-4H3.
What are the key properties of 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione?
5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione has a molecular weight of 368.39 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione is sourced from PubChem (CID 162904198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).