(3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol

C14H19BrO2 — CID 10040370

IUPAC(3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)[C@@H](CBr)C(C)(C)O2
InChIInChI=1S/C14H19BrO2/c1-7-8(2)13-11(9(3)12(7)16)10(6-15)14(4,5)17-13/h10,16H,6H2,1-5H3/t10-/m1/s1
InChIKeyWXDQCRXNEMLYLS-SNVBAGLBSA-N
MW299.21 g/mol
LogP3.97
Rot. Bonds1

About (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol

(3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol (PubChem CID 10040370) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol.

Molecular Properties

Compound Name(3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
PubChem CID10040370
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name(3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)[C@@H](CBr)C(C)(C)O2
InChIInChI=1S/C14H19BrO2/c1-7-8(2)13-11(9(3)12(7)16)10(6-15)14(4,5)17-13/h10,16H,6H2,1-5H3/t10-/m1/s1
InChIKeyWXDQCRXNEMLYLS-SNVBAGLBSA-N
XLogP3.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
CID 142223313
(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperazin-1-yl)methyl]-3H-1-benzofuran-5-ol
CID 11782131
2,2,4,6,7-pentamethyl-3-[(4-methylpiperazin-1-yl)methyl]-3H-1-benzofuran-5-ol
CID 6918291
(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride
CID 174392629
methyl 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylate
CID 10355440
3-(3,3-dimethylbut-1-enyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
CID 142854520
7-hydroxy-2,3a,5,6,8-pentamethyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1-one
CID 142093816
2,2,4,6,7-pentamethyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-3H-1-benzofuran-5-ol
CID 22238256
5,7,8-trimethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4,6-diol
CID 69055305
2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
CID 12018728
(2S,3S)-2,3,4,6,7-pentamethyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-ol
CID 59260229
1,3,4,7,8,10-hexamethyl-5a,10b-dihydro-[1]benzofuro[2,3-b][1]benzofuran-2,9-diol
CID 59583912

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
The IUPAC name of (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol (CID 10040370) is (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol.
What is the SMILES notation for (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
The canonical SMILES for (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol is Cc1c(C)c2c(c(C)c1O)[C@@H](CBr)C(C)(C)O2.
What is the InChIKey of (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
The InChIKey is WXDQCRXNEMLYLS-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-7-8(2)13-11(9(3)12(7)16)10(6-15)14(4,5)17-13/h10,16H,6H2,1-5H3/t10-/m1/s1.
What are the key properties of (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
(3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol has a molecular weight of 299.21 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(bromomethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol is sourced from PubChem (CID 10040370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).