methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

C18H23BrO6 — CID 13006776

IUPACmethyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](COCc2ccc(Br)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H23BrO6/c1-18(2)24-16-13(8-15(20)21-3)23-14(17(16)25-18)10-22-9-11-4-6-12(19)7-5-11/h4-7,13-14,16-17H,8-10H2,1-3H3/t13-,14+,16-,17+/m0/s1
InChIKeyXRAHCAKCRBMOJU-HDEZJCGLSA-N
MW415.28 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 13006776) has the molecular formula C18H23BrO6 and a molecular weight of 415.28 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID13006776
Molecular FormulaC18H23BrO6
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Namemethyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](COCc2ccc(Br)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H23BrO6/c1-18(2)24-16-13(8-15(20)21-3)23-14(17(16)25-18)10-22-9-11-4-6-12(19)7-5-11/h4-7,13-14,16-17H,8-10H2,1-3H3/t13-,14+,16-,17+/m0/s1
InChIKeyXRAHCAKCRBMOJU-HDEZJCGLSA-N
XLogP2.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 13006776) is methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is COC(=O)C[C@@H]1O[C@H](COCc2ccc(Br)cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The InChIKey is XRAHCAKCRBMOJU-HDEZJCGLSA-N. The full InChI is InChI=1S/C18H23BrO6/c1-18(2)24-16-13(8-15(20)21-3)23-14(17(16)25-18)10-22-9-11-4-6-12(19)7-5-11/h4-7,13-14,16-17H,8-10H2,1-3H3/t13-,14+,16-,17+/m0/s1.
What are the key properties of methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 415.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 13006776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).