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

C19H25BrO6 — CID 13006774

IUPACmethyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
SMILESCOC(=O)CC[C@@H]1O[C@H](COCc2ccc(Br)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H25BrO6/c1-19(2)25-17-14(8-9-16(21)22-3)24-15(18(17)26-19)11-23-10-12-4-6-13(20)7-5-12/h4-7,14-15,17-18H,8-11H2,1-3H3/t14-,15+,17-,18+/m0/s1
InChIKeyOQKQUXHKTKOSBL-CIRFHOKZSA-N
MW429.31 g/mol
LogP3.21
Rot. Bonds7

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

methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate (PubChem CID 13006774) has the molecular formula C19H25BrO6 and a molecular weight of 429.31 g/mol. Its IUPAC name is methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
PubChem CID13006774
Molecular FormulaC19H25BrO6
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Namemethyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
SMILESCOC(=O)CC[C@@H]1O[C@H](COCc2ccc(Br)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H25BrO6/c1-19(2)25-17-14(8-9-16(21)22-3)24-15(18(17)26-19)11-23-10-12-4-6-13(20)7-5-12/h4-7,14-15,17-18H,8-11H2,1-3H3/t14-,15+,17-,18+/m0/s1
InChIKeyOQKQUXHKTKOSBL-CIRFHOKZSA-N
XLogP3.21
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate?
The IUPAC name of methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate (CID 13006774) is methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate is COC(=O)CC[C@@H]1O[C@H](COCc2ccc(Br)cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate?
The InChIKey is OQKQUXHKTKOSBL-CIRFHOKZSA-N. The full InChI is InChI=1S/C19H25BrO6/c1-19(2)25-17-14(8-9-16(21)22-3)24-15(18(17)26-19)11-23-10-12-4-6-13(20)7-5-12/h4-7,14-15,17-18H,8-11H2,1-3H3/t14-,15+,17-,18+/m0/s1.
What are the key properties of methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate?
methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate has a molecular weight of 429.31 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aR,4R,6S,6aS)-4-[(4-bromophenyl)methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate is sourced from PubChem (CID 13006774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).