(3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C17H21BrO5 — CID 11143505

IUPAC(3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1cc(OC)ccc1Br
InChIInChI=1S/C17H21BrO5/c1-5-13-14(15-16(21-13)23-17(2,3)22-15)20-9-10-8-11(19-4)6-7-12(10)18/h5-8,13-16H,1,9H2,2-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyDZQCDICMCYHUAA-KLHDSHLOSA-N
MW385.25 g/mol
LogP3.41
Rot. Bonds5

About (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 11143505) has the molecular formula C17H21BrO5 and a molecular weight of 385.25 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID11143505
Molecular FormulaC17H21BrO5
Molecular Weight385.25 g/mol
Exact Mass384.06
IUPAC Name(3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1cc(OC)ccc1Br
InChIInChI=1S/C17H21BrO5/c1-5-13-14(15-16(21-13)23-17(2,3)22-15)20-9-10-8-11(19-4)6-7-12(10)18/h5-8,13-16H,1,9H2,2-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyDZQCDICMCYHUAA-KLHDSHLOSA-N
XLogP3.41
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

4-[(2-bromo-5-methoxyphenyl)methoxy]-2,6-dimethyloxane
CID 113369276
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
4-[(2-bromo-5-methoxyphenyl)methoxy]cyclohexan-1-amine
CID 65323031
2-[(2-bromo-5-methoxyphenyl)methoxy]-2,3-dihydro-1H-indene
CID 169291898
(3aR,5R,6S,6aR)-5-[(E)-2-ethenylsulfonylethenyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 53253614
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene-phenylsulfanium chloride
CID 10319190
1-bromo-4-methoxy-2-[(3-methoxycyclohexyl)oxymethyl]benzene
CID 65326385
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
CID 101471911
[4-[(2-bromo-5-methoxyphenyl)methoxy]cyclohexyl]methanol
CID 106825540

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 11143505) is (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1cc(OC)ccc1Br.
What is the InChIKey of (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is DZQCDICMCYHUAA-KLHDSHLOSA-N. The full InChI is InChI=1S/C17H21BrO5/c1-5-13-14(15-16(21-13)23-17(2,3)22-15)20-9-10-8-11(19-4)6-7-12(10)18/h5-8,13-16H,1,9H2,2-4H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 385.25 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-6-[(2-bromo-5-methoxyphenyl)methoxy]-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 11143505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).