(4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid

C16H13BrO7 — CID 139635735

IUPAC(4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCOc1ccc2cc(C3O[C@@H](C(=O)O)[C@H](C(=O)O)O3)ccc2c1Br
InChIInChI=1S/C16H13BrO7/c1-22-10-5-3-7-6-8(2-4-9(7)11(10)17)16-23-12(14(18)19)13(24-16)15(20)21/h2-6,12-13,16H,1H3,(H,18,19)(H,20,21)/t12-,13-/m1/s1
InChIKeyUFQYSBXYEPXOAL-CHWSQXEVSA-N
MW397.18 g/mol
LogP2.56
Rot. Bonds4

About (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid

(4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 139635735) has the molecular formula C16H13BrO7 and a molecular weight of 397.18 g/mol. Its IUPAC name is (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID139635735
Molecular FormulaC16H13BrO7
Molecular Weight397.18 g/mol
Exact Mass395.98
IUPAC Name(4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCOc1ccc2cc(C3O[C@@H](C(=O)O)[C@H](C(=O)O)O3)ccc2c1Br
InChIInChI=1S/C16H13BrO7/c1-22-10-5-3-7-6-8(2-4-9(7)11(10)17)16-23-12(14(18)19)13(24-16)15(20)21/h2-6,12-13,16H,1H3,(H,18,19)(H,20,21)/t12-,13-/m1/s1
InChIKeyUFQYSBXYEPXOAL-CHWSQXEVSA-N
XLogP2.56
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid (CID 139635735) is (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid is COc1ccc2cc(C3O[C@@H](C(=O)O)[C@H](C(=O)O)O3)ccc2c1Br.
What is the InChIKey of (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is UFQYSBXYEPXOAL-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H13BrO7/c1-22-10-5-3-7-6-8(2-4-9(7)11(10)17)16-23-12(14(18)19)13(24-16)15(20)21/h2-6,12-13,16H,1H3,(H,18,19)(H,20,21)/t12-,13-/m1/s1.
What are the key properties of (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid?
(4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 397.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 139635735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).