4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol

C29H36O6 — CID 18764779

IUPAC4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol
SMILESCOc1ccc(O)c(C(C)(C)C)c1C(c1ccc(O)c(O)c1)c1c(OC)ccc(O)c1C(C)(C)C
InChIInChI=1S/C29H36O6/c1-28(2,3)26-18(31)11-13-21(34-7)24(26)23(16-9-10-17(30)20(33)15-16)25-22(35-8)14-12-19(32)27(25)29(4,5)6/h9-15,23,30-33H,1-8H3
InChIKeyURRQDNRGDQSSSZ-UHFFFAOYSA-N
MW480.60 g/mol
LogP6.30
Rot. Bonds5

About 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol

4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol (PubChem CID 18764779) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol
PubChem CID18764779
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol
SMILESCOc1ccc(O)c(C(C)(C)C)c1C(c1ccc(O)c(O)c1)c1c(OC)ccc(O)c1C(C)(C)C
InChIInChI=1S/C29H36O6/c1-28(2,3)26-18(31)11-13-21(34-7)24(26)23(16-9-10-17(30)20(33)15-16)25-22(35-8)14-12-19(32)27(25)29(4,5)6/h9-15,23,30-33H,1-8H3
InChIKeyURRQDNRGDQSSSZ-UHFFFAOYSA-N
XLogP6.30
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diol
CID 174965052
4-[(4-hydroxy-2,6-dimethylphenyl)-(4-hydroxy-3-methoxyphenyl)methyl]-3,5-dimethylphenol
CID 18966010
4-[bis(2-hydroxy-4,6-dimethylphenyl)methyl]benzene-1,2-diol
CID 22338943
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride
CID 171238841
4-[(1R)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride
CID 171245558
4-methoxy-2,3-bis(trifluoromethyl)phenol
CID 22595244
4-(1-hydroxy-2,3,3-trimethylbutyl)-2-methoxyphenol
CID 58361160
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol
CID 107140464
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
2-(2-bromo-6-hydroxy-3-methoxyphenyl)-2-methylpropanenitrile
CID 84808818
4-[(3,4-dihydroxyphenyl)-phenylmethyl]benzene-1,2-diol
CID 134202922

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol (CID 18764779) is 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol is COc1ccc(O)c(C(C)(C)C)c1C(c1ccc(O)c(O)c1)c1c(OC)ccc(O)c1C(C)(C)C.
What is the InChIKey of 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol?
The InChIKey is URRQDNRGDQSSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-28(2,3)26-18(31)11-13-21(34-7)24(26)23(16-9-10-17(30)20(33)15-16)25-22(35-8)14-12-19(32)27(25)29(4,5)6/h9-15,23,30-33H,1-8H3.
What are the key properties of 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol?
4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol has a molecular weight of 480.60 g/mol, XLogP of 6.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-tert-butyl-3-hydroxy-6-methoxyphenyl)methyl]benzene-1,2-diol is sourced from PubChem (CID 18764779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).