3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one

C23H26O5 — CID 10022785

IUPAC3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one
SMILESCC(C)(C)c1cc(-c2cc3ccc(O)c(O)c3oc2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H26O5/c1-22(2,3)13-10-14(18(25)16(11-13)23(4,5)6)15-9-12-7-8-17(24)19(26)20(12)28-21(15)27/h7-11,24-26H,1-6H3
InChIKeyYCRLFRKJBSNTMT-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.17
Rot. Bonds1

About 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one

3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one (PubChem CID 10022785) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one
PubChem CID10022785
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one
SMILESCC(C)(C)c1cc(-c2cc3ccc(O)c(O)c3oc2=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H26O5/c1-22(2,3)13-10-14(18(25)16(11-13)23(4,5)6)15-9-12-7-8-17(24)19(26)20(12)28-21(15)27/h7-11,24-26H,1-6H3
InChIKeyYCRLFRKJBSNTMT-UHFFFAOYSA-N
XLogP5.17
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-7,8-dihydroxychromen-2-one
CID 171782308
3-(3,5-ditert-butyl-2-hydroxyphenyl)chromen-2-one
CID 10405622
6,8-ditert-butyl-3-phenylchromen-2-one
CID 26967072
1,4,5,6-tetrahydroxyxanthen-3-one
CID 118495757
3-(3-fluorophenyl)-7,8-dihydroxychromen-2-one
CID 154947609
7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one
CID 15388824
2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)-2-pyridinyl]phenol
CID 136669231
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
4-tert-butyl-2-[5-tert-butyl-3-[5-tert-butyl-3-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-2-hydroxyphenyl]-2-hydroxyphenyl]-6-[5-tert-butyl-3-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-2-hydroxyphenyl]phenol
CID 10351338
[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)phenoxy]-hydroxy-oxophosphanium
CID 21130801
7-hydroxy-8-iodo-3-phenylchromen-2-one
CID 12695316
2,4-ditert-butyl-6-[6-(2-fluorophenyl)-2-pyridinyl]phenol
CID 136790275

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one?
The IUPAC name of 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one (CID 10022785) is 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one?
The canonical SMILES for 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one is CC(C)(C)c1cc(-c2cc3ccc(O)c(O)c3oc2=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one?
The InChIKey is YCRLFRKJBSNTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-22(2,3)13-10-14(18(25)16(11-13)23(4,5)6)15-9-12-7-8-17(24)19(26)20(12)28-21(15)27/h7-11,24-26H,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one?
3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one has a molecular weight of 382.46 g/mol, XLogP of 5.17, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8-dihydroxychromen-2-one is sourced from PubChem (CID 10022785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).