2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

C32H42O5 — CID 74111182

IUPAC2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESCCOC(C)(C)CCc1cc(C2CC(=O)c3ccc4c(c3O2)CCC(C)(C)O4)cc2c1OC(C)(C)CC2
InChIInChI=1S/C32H42O5/c1-8-34-30(2,3)14-11-20-17-22(18-21-12-15-32(6,7)37-28(20)21)27-19-25(33)23-9-10-26-24(29(23)35-27)13-16-31(4,5)36-26/h9-10,17-18,27H,8,11-16,19H2,1-7H3
InChIKeyUNATUDWGINZOAN-UHFFFAOYSA-N
MW506.68 g/mol
LogP7.35
Rot. Bonds6

About 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (PubChem CID 74111182) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID74111182
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Name2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESCCOC(C)(C)CCc1cc(C2CC(=O)c3ccc4c(c3O2)CCC(C)(C)O4)cc2c1OC(C)(C)CC2
InChIInChI=1S/C32H42O5/c1-8-34-30(2,3)14-11-20-17-22(18-21-12-15-32(6,7)37-28(20)21)27-19-25(33)23-9-10-26-24(29(23)35-27)13-16-31(4,5)36-26/h9-10,17-18,27H,8,11-16,19H2,1-7H3
InChIKeyUNATUDWGINZOAN-UHFFFAOYSA-N
XLogP7.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one with MolForge

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Related Compounds

2-(4-hydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
CID 71601900
(8S)-8-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 163016280
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 11616795
2,2-dimethyl-8-phenyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 10957812
(2S)-2-(4-hydroxyphenyl)-8-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
CID 155523923
(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
CID 42608049
(4S)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-trien-6-one
CID 42608003
(4R)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-trien-6-one
CID 163071345
(2S)-7-hydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-5-yl]-2,3-dihydrochromen-4-one
CID 155554871
4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-2-yl)phenol
CID 163026721
(2R)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CID 100967920
6-bromo-8-ethyl-2,2-dimethyl-3,4-dihydrochromene
CID 45255786

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The IUPAC name of 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (CID 74111182) is 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The canonical SMILES for 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is CCOC(C)(C)CCc1cc(C2CC(=O)c3ccc4c(c3O2)CCC(C)(C)O4)cc2c1OC(C)(C)CC2.
What is the InChIKey of 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The InChIKey is UNATUDWGINZOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O5/c1-8-34-30(2,3)14-11-20-17-22(18-21-12-15-32(6,7)37-28(20)21)27-19-25(33)23-9-10-26-24(29(23)35-27)13-16-31(4,5)36-26/h9-10,17-18,27H,8,11-16,19H2,1-7H3.
What are the key properties of 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one has a molecular weight of 506.68 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-ethoxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 74111182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).