2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane

C16H17BrO3 — CID 18602098

IUPAC2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane
SMILESCOc1ccc2cc(C3([C@H](C)Br)OCCO3)ccc2c1
InChIInChI=1S/C16H17BrO3/c1-11(17)16(19-7-8-20-16)14-5-3-13-10-15(18-2)6-4-12(13)9-14/h3-6,9-11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyBZUYCVPBTJTLJT-NSHDSACASA-N
MW337.21 g/mol
LogP3.83
Rot. Bonds3

About 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane

2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane (PubChem CID 18602098) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane.

Molecular Properties

Compound Name2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane
PubChem CID18602098
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane
SMILESCOc1ccc2cc(C3([C@H](C)Br)OCCO3)ccc2c1
InChIInChI=1S/C16H17BrO3/c1-11(17)16(19-7-8-20-16)14-5-3-13-10-15(18-2)6-4-12(13)9-14/h3-6,9-11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyBZUYCVPBTJTLJT-NSHDSACASA-N
XLogP3.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane?
The IUPAC name of 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane (CID 18602098) is 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane.
What is the SMILES notation for 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane?
The canonical SMILES for 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane is COc1ccc2cc(C3([C@H](C)Br)OCCO3)ccc2c1.
What is the InChIKey of 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane?
The InChIKey is BZUYCVPBTJTLJT-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrO3/c1-11(17)16(19-7-8-20-16)14-5-3-13-10-15(18-2)6-4-12(13)9-14/h3-6,9-11H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane?
2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane has a molecular weight of 337.21 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-bromoethyl]-2-(6-methoxynaphthalen-2-yl)-1,3-dioxolane is sourced from PubChem (CID 18602098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).