(3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one

C15H19BrO5 — CID 135079080

IUPAC(3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one
SMILESCOc1cc(C2OC(=O)[C@@H](C)[C@H]2C)c(Br)c(OC)c1OC
InChIInChI=1S/C15H19BrO5/c1-7-8(2)15(17)21-12(7)9-6-10(18-3)13(19-4)14(20-5)11(9)16/h6-8,12H,1-5H3/t7-,8+,12?/m1/s1
InChIKeyNQAQBKOEZOWWHX-BRHZVYESSA-N
MW359.22 g/mol
LogP3.35
Rot. Bonds4

About (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one

(3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one (PubChem CID 135079080) has the molecular formula C15H19BrO5 and a molecular weight of 359.22 g/mol. Its IUPAC name is (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one
PubChem CID135079080
Molecular FormulaC15H19BrO5
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Name(3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one
SMILESCOc1cc(C2OC(=O)[C@@H](C)[C@H]2C)c(Br)c(OC)c1OC
InChIInChI=1S/C15H19BrO5/c1-7-8(2)15(17)21-12(7)9-6-10(18-3)13(19-4)14(20-5)11(9)16/h6-8,12H,1-5H3/t7-,8+,12?/m1/s1
InChIKeyNQAQBKOEZOWWHX-BRHZVYESSA-N
XLogP3.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one
CID 102136261
(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
CID 162983447
(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one
CID 1044923
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241
3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 102401380
(2R,3S)-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-ol
CID 163037517
(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 122205764
(3S,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 10917283
dimethyl 2-oxo-5-(2,4,5-trimethoxyphenyl)oxolane-3,4-dicarboxylate
CID 3840659
(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
(4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one
CID 134955869

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one?
The IUPAC name of (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one (CID 135079080) is (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one is COc1cc(C2OC(=O)[C@@H](C)[C@H]2C)c(Br)c(OC)c1OC.
What is the InChIKey of (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one?
The InChIKey is NQAQBKOEZOWWHX-BRHZVYESSA-N. The full InChI is InChI=1S/C15H19BrO5/c1-7-8(2)15(17)21-12(7)9-6-10(18-3)13(19-4)14(20-5)11(9)16/h6-8,12H,1-5H3/t7-,8+,12?/m1/s1.
What are the key properties of (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one?
(3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one has a molecular weight of 359.22 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 135079080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).