(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol

C14H17BrO4 — CID 114826706

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol
SMILESCC1CC(C(O)c2cc3c(cc2Br)OCCO3)CO1
InChIInChI=1S/C14H17BrO4/c1-8-4-9(7-19-8)14(16)10-5-12-13(6-11(10)15)18-3-2-17-12/h5-6,8-9,14,16H,2-4,7H2,1H3
InChIKeyPZCYGYMSXDLNHA-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.68
Rot. Bonds2

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol (PubChem CID 114826706) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol
PubChem CID114826706
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol
SMILESCC1CC(C(O)c2cc3c(cc2Br)OCCO3)CO1
InChIInChI=1S/C14H17BrO4/c1-8-4-9(7-19-8)14(16)10-5-12-13(6-11(10)15)18-3-2-17-12/h5-6,8-9,14,16H,2-4,7H2,1H3
InChIKeyPZCYGYMSXDLNHA-UHFFFAOYSA-N
XLogP2.68
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 115820673
(3-bromo-4-fluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826764
6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114826909
(2-chlorothiophen-3-yl)-(5-methyloxolan-3-yl)methanol
CID 130655294
(5-methyloxolan-3-yl)-(2-propan-2-yloxyphenyl)methanol
CID 115823707
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
(4-chlorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826660
4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 114826925
(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826691
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114825030
4-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]-2-methyloxolane
CID 114826841
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol
CID 61087651

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol (CID 114826706) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol is CC1CC(C(O)c2cc3c(cc2Br)OCCO3)CO1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol?
The InChIKey is PZCYGYMSXDLNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-8-4-9(7-19-8)14(16)10-5-12-13(6-11(10)15)18-3-2-17-12/h5-6,8-9,14,16H,2-4,7H2,1H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol has a molecular weight of 329.19 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol is sourced from PubChem (CID 114826706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).