(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one

C16H17BrO6 — CID 28951440

IUPAC(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one
SMILESCC1(C)OC[C@H]([C@@H]2OC(=O)C(O)=C2OCc2ccc(Br)cc2)O1
InChIInChI=1S/C16H17BrO6/c1-16(2)21-8-11(23-16)13-14(12(18)15(19)22-13)20-7-9-3-5-10(17)6-4-9/h3-6,11,13,18H,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyOAFBJCNKHYIJRQ-YPMHNXCESA-N
MW385.21 g/mol
LogP2.81
Rot. Bonds4

About (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one

(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one (PubChem CID 28951440) has the molecular formula C16H17BrO6 and a molecular weight of 385.21 g/mol. Its IUPAC name is (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one
PubChem CID28951440
Molecular FormulaC16H17BrO6
Molecular Weight385.21 g/mol
Exact Mass384.02
IUPAC Name(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one
SMILESCC1(C)OC[C@H]([C@@H]2OC(=O)C(O)=C2OCc2ccc(Br)cc2)O1
InChIInChI=1S/C16H17BrO6/c1-16(2)21-8-11(23-16)13-14(12(18)15(19)22-13)20-7-9-3-5-10(17)6-4-9/h3-6,11,13,18H,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyOAFBJCNKHYIJRQ-YPMHNXCESA-N
XLogP2.81
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one?
The IUPAC name of (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one (CID 28951440) is (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one?
The canonical SMILES for (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one is CC1(C)OC[C@H]([C@@H]2OC(=O)C(O)=C2OCc2ccc(Br)cc2)O1.
What is the InChIKey of (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one?
The InChIKey is OAFBJCNKHYIJRQ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H17BrO6/c1-16(2)21-8-11(23-16)13-14(12(18)15(19)22-13)20-7-9-3-5-10(17)6-4-9/h3-6,11,13,18H,7-8H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one?
(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one has a molecular weight of 385.21 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 28951440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).