(2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran

C21H25BrO7 — CID 11340346

IUPAC(2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran
SMILESCOCOC[C@@H]1c2cc(Br)cc(OC)c2O[C@H]1c1ccc(OCOC)c(OC)c1
InChIInChI=1S/C21H25BrO7/c1-23-11-27-10-16-15-8-14(22)9-19(26-4)21(15)29-20(16)13-5-6-17(28-12-24-2)18(7-13)25-3/h5-9,16,20H,10-12H2,1-4H3/t16-,20+/m1/s1
InChIKeyJGKNHRPVJPAMEB-UZLBHIALSA-N
MW469.33 g/mol
LogP4.29
Rot. Bonds10

About (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran

(2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran (PubChem CID 11340346) has the molecular formula C21H25BrO7 and a molecular weight of 469.33 g/mol. Its IUPAC name is (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran
PubChem CID11340346
Molecular FormulaC21H25BrO7
Molecular Weight469.33 g/mol
Exact Mass468.08
IUPAC Name(2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran
SMILESCOCOC[C@@H]1c2cc(Br)cc(OC)c2O[C@H]1c1ccc(OCOC)c(OC)c1
InChIInChI=1S/C21H25BrO7/c1-23-11-27-10-16-15-8-14(22)9-19(26-4)21(15)29-20(16)13-5-6-17(28-12-24-2)18(7-13)25-3/h5-9,16,20H,10-12H2,1-4H3/t16-,20+/m1/s1
InChIKeyJGKNHRPVJPAMEB-UZLBHIALSA-N
XLogP4.29
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran (CID 11340346) is (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran is COCOC[C@@H]1c2cc(Br)cc(OC)c2O[C@H]1c1ccc(OCOC)c(OC)c1.
What is the InChIKey of (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is JGKNHRPVJPAMEB-UZLBHIALSA-N. The full InChI is InChI=1S/C21H25BrO7/c1-23-11-27-10-16-15-8-14(22)9-19(26-4)21(15)29-20(16)13-5-6-17(28-12-24-2)18(7-13)25-3/h5-9,16,20H,10-12H2,1-4H3/t16-,20+/m1/s1.
What are the key properties of (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran?
(2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 469.33 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-bromo-7-methoxy-2-[3-methoxy-4-(methoxymethoxy)phenyl]-3-(methoxymethoxymethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 11340346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).