2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid

C17H19BrO5 — CID 68764417

IUPAC2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid
SMILESCC1(C)O[C@H]2O[C@H](C=Cc3ccc(Br)cc3)[C@@H](CC(=O)O)[C@H]2O1
InChIInChI=1S/C17H19BrO5/c1-17(2)22-15-12(9-14(19)20)13(21-16(15)23-17)8-5-10-3-6-11(18)7-4-10/h3-8,12-13,15-16H,9H2,1-2H3,(H,19,20)/t12-,13-,15-,16-/m1/s1
InChIKeyRNBUTGURFXMRBH-RRCSTGOVSA-N
MW383.24 g/mol
LogP3.43
Rot. Bonds4

About 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid

2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid (PubChem CID 68764417) has the molecular formula C17H19BrO5 and a molecular weight of 383.24 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid
PubChem CID68764417
Molecular FormulaC17H19BrO5
Molecular Weight383.24 g/mol
Exact Mass382.04
IUPAC Name2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid
SMILESCC1(C)O[C@H]2O[C@H](C=Cc3ccc(Br)cc3)[C@@H](CC(=O)O)[C@H]2O1
InChIInChI=1S/C17H19BrO5/c1-17(2)22-15-12(9-14(19)20)13(21-16(15)23-17)8-5-10-3-6-11(18)7-4-10/h3-8,12-13,15-16H,9H2,1-2H3,(H,19,20)/t12-,13-,15-,16-/m1/s1
InChIKeyRNBUTGURFXMRBH-RRCSTGOVSA-N
XLogP3.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid?
The IUPAC name of 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid (CID 68764417) is 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid?
The canonical SMILES for 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid is CC1(C)O[C@H]2O[C@H](C=Cc3ccc(Br)cc3)[C@@H](CC(=O)O)[C@H]2O1.
What is the InChIKey of 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid?
The InChIKey is RNBUTGURFXMRBH-RRCSTGOVSA-N. The full InChI is InChI=1S/C17H19BrO5/c1-17(2)22-15-12(9-14(19)20)13(21-16(15)23-17)8-5-10-3-6-11(18)7-4-10/h3-8,12-13,15-16H,9H2,1-2H3,(H,19,20)/t12-,13-,15-,16-/m1/s1.
What are the key properties of 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid?
2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid has a molecular weight of 383.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6R,6aR)-5-[2-(4-bromophenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetic acid is sourced from PubChem (CID 68764417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).