5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone

C22H20O7 — CID 90980319

IUPAC5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone
SMILESCOc1cc2c(c3c1C(=O)OC(C)C3)C(=O)C1=C(C2=O)C(C)(C)C(=O)C(C)C1=O
InChIInChI=1S/C22H20O7/c1-8-6-10-13-11(7-12(28-5)14(10)21(27)29-8)18(24)16-15(19(13)25)17(23)9(2)20(26)22(16,3)4/h7-9H,6H2,1-5H3
InChIKeyZSLCVRORTUPDLR-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.29
Rot. Bonds1

About 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone

5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone (PubChem CID 90980319) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone.

Molecular Properties

Compound Name5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone
PubChem CID90980319
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone
SMILESCOc1cc2c(c3c1C(=O)OC(C)C3)C(=O)C1=C(C2=O)C(C)(C)C(=O)C(C)C1=O
InChIInChI=1S/C22H20O7/c1-8-6-10-13-11(7-12(28-5)14(10)21(27)29-8)18(24)16-15(19(13)25)17(23)9(2)20(26)22(16,3)4/h7-9H,6H2,1-5H3
InChIKeyZSLCVRORTUPDLR-UHFFFAOYSA-N
XLogP2.29
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydropyrano[4,3-h]chromen-10-one
CID 131752232
5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione
CID 162904198
6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102072097
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione
CID 162975052
(2S)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 155907329
7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231747
(2R)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 5316661
(4S)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 14562696
(2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
CID 38347272
(3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
CID 71561208

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone?
The IUPAC name of 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone (CID 90980319) is 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone.
What is the SMILES notation for 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone?
The canonical SMILES for 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone is COc1cc2c(c3c1C(=O)OC(C)C3)C(=O)C1=C(C2=O)C(C)(C)C(=O)C(C)C1=O.
What is the InChIKey of 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone?
The InChIKey is ZSLCVRORTUPDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-8-6-10-13-11(7-12(28-5)14(10)21(27)29-8)18(24)16-15(19(13)25)17(23)9(2)20(26)22(16,3)4/h7-9H,6H2,1-5H3.
What are the key properties of 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone?
5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone has a molecular weight of 396.40 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[2,3-f]isochromene-4,7,9,11,12-pentone is sourced from PubChem (CID 90980319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).