(2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone

C20H19BrO8 — CID 124891076

IUPAC(2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone
SMILESCOc1cc(Br)c(C(=O)[C@H]2O[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC
InChIInChI=1S/C20H19BrO8/c1-23-12-5-9(11(21)7-13(12)24-2)15(22)19-17(29-19)10-6-14-18(28-8-27-14)20(26-4)16(10)25-3/h5-7,17,19H,8H2,1-4H3/t17-,19+/m0/s1
InChIKeyIBRWOZCRRUHDGY-PKOBYXMFSA-N
MW467.27 g/mol
LogP3.54
Rot. Bonds7

About (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone

(2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone (PubChem CID 124891076) has the molecular formula C20H19BrO8 and a molecular weight of 467.27 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone
PubChem CID124891076
Molecular FormulaC20H19BrO8
Molecular Weight467.27 g/mol
Exact Mass466.03
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone
SMILESCOc1cc(Br)c(C(=O)[C@H]2O[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC
InChIInChI=1S/C20H19BrO8/c1-23-12-5-9(11(21)7-13(12)24-2)15(22)19-17(29-19)10-6-14-18(28-8-27-14)20(26-4)16(10)25-3/h5-7,17,19H,8H2,1-4H3/t17-,19+/m0/s1
InChIKeyIBRWOZCRRUHDGY-PKOBYXMFSA-N
XLogP3.54
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone
CID 124891664
(1R,17R,18R,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98394392
(1R,17R,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98263767
methyl 5-[(2-bromo-4-methoxy-5-phenylmethoxyphenyl)methyl]-9-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
CID 11387538
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
[3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone
CID 177420388
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
CID 91973386
[(3S,3aR,6R,6aS)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
CID 163068418
(Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one
CID 46883431
1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
CID 142747640

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone (CID 124891076) is (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone is COc1cc(Br)c(C(=O)[C@H]2O[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone?
The InChIKey is IBRWOZCRRUHDGY-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H19BrO8/c1-23-12-5-9(11(21)7-13(12)24-2)15(22)19-17(29-19)10-6-14-18(28-8-27-14)20(26-4)16(10)25-3/h5-7,17,19H,8H2,1-4H3/t17-,19+/m0/s1.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone?
(2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone has a molecular weight of 467.27 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone is sourced from PubChem (CID 124891076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).