2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one

C25H26O6 — CID 162909791

IUPAC2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one
SMILESC[C@H]1[C@H]2[C@H](c3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)c(O)cc3OC2(C)C)C1(C)C
InChIInChI=1S/C25H26O6/c1-11-22-23(24(11,2)3)14-8-13(15(27)9-19(14)31-25(22,4)5)18-10-17(29)21-16(28)6-12(26)7-20(21)30-18/h6-11,22-23,26-28H,1-5H3/t11-,22-,23-/m0/s1
InChIKeyWOEBDCLYNHDBHY-JHWMDXGOSA-N
MW422.48 g/mol
LogP5.12
Rot. Bonds1

About 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one

2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one (PubChem CID 162909791) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one
PubChem CID162909791
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one
SMILESC[C@H]1[C@H]2[C@H](c3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)c(O)cc3OC2(C)C)C1(C)C
InChIInChI=1S/C25H26O6/c1-11-22-23(24(11,2)3)14-8-13(15(27)9-19(14)31-25(22,4)5)18-10-17(29)21-16(28)6-12(26)7-20(21)30-18/h6-11,22-23,26-28H,1-5H3/t11-,22-,23-/m0/s1
InChIKeyWOEBDCLYNHDBHY-JHWMDXGOSA-N
XLogP5.12
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one with MolForge

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Related Compounds

2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one
CID 169245769
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
3,5,7-trihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
CID 5317765
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158
2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one
CID 125350333
5,7-dihydroxy-2-[3-(4-hydroxyphenyl)phenyl]chromen-4-one
CID 155754085
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
2-(3-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5480905
5,7-dihydroxy-2-(4-methylcyclohexa-1,5-dien-1-yl)chromen-4-one
CID 91044701
5,7-dihydroxy-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one
CID 172653209
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one?
The IUPAC name of 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one (CID 162909791) is 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one?
The canonical SMILES for 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one is C[C@H]1[C@H]2[C@H](c3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)c(O)cc3OC2(C)C)C1(C)C.
What is the InChIKey of 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one?
The InChIKey is WOEBDCLYNHDBHY-JHWMDXGOSA-N. The full InChI is InChI=1S/C25H26O6/c1-11-22-23(24(11,2)3)14-8-13(15(27)9-19(14)31-25(22,4)5)18-10-17(29)21-16(28)6-12(26)7-20(21)30-18/h6-11,22-23,26-28H,1-5H3/t11-,22-,23-/m0/s1.
What are the key properties of 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one?
2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one has a molecular weight of 422.48 g/mol, XLogP of 5.12, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162909791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).