methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate

C18H18Br2O5 — CID 18634634

IUPACmethyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1COC(c2ccc3c(Br)c(OC)ccc3c2)(C(C)Br)O1
InChIInChI=1S/C18H18Br2O5/c1-10(19)18(24-9-15(25-18)17(21)23-3)12-5-6-13-11(8-12)4-7-14(22-2)16(13)20/h4-8,10,15H,9H2,1-3H3/t10?,15-,18?/m1/s1
InChIKeyXIVPZHKLFNUHFI-VTONZJQESA-N
MW474.15 g/mol
LogP4.14
Rot. Bonds4

About methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate

methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate (PubChem CID 18634634) has the molecular formula C18H18Br2O5 and a molecular weight of 474.15 g/mol. Its IUPAC name is methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate
PubChem CID18634634
Molecular FormulaC18H18Br2O5
Molecular Weight474.15 g/mol
Exact Mass471.95
IUPAC Namemethyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1COC(c2ccc3c(Br)c(OC)ccc3c2)(C(C)Br)O1
InChIInChI=1S/C18H18Br2O5/c1-10(19)18(24-9-15(25-18)17(21)23-3)12-5-6-13-11(8-12)4-7-14(22-2)16(13)20/h4-8,10,15H,9H2,1-3H3/t10?,15-,18?/m1/s1
InChIKeyXIVPZHKLFNUHFI-VTONZJQESA-N
XLogP4.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.15
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate (CID 18634634) is methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1COC(c2ccc3c(Br)c(OC)ccc3c2)(C(C)Br)O1.
What is the InChIKey of methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate?
The InChIKey is XIVPZHKLFNUHFI-VTONZJQESA-N. The full InChI is InChI=1S/C18H18Br2O5/c1-10(19)18(24-9-15(25-18)17(21)23-3)12-5-6-13-11(8-12)4-7-14(22-2)16(13)20/h4-8,10,15H,9H2,1-3H3/t10?,15-,18?/m1/s1.
What are the key properties of methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate?
methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate has a molecular weight of 474.15 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-(1-bromoethyl)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 18634634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).