[(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate

C20H20BrNO5S — CID 139980005

IUPAC[(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate
SMILESCC1(C)Oc2ccc(Br)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C20H20BrNO5S/c1-20(2)18(27-28(3,24)25)17(15-10-13(21)8-9-16(15)26-20)22-11-12-6-4-5-7-14(12)19(22)23/h4-10,17-18H,11H2,1-3H3/t17-,18+/m1/s1
InChIKeyLAKJTNDSKBYVEJ-MSOLQXFVSA-N
MW466.35 g/mol
LogP3.66
Rot. Bonds3

About [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate

[(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate (PubChem CID 139980005) has the molecular formula C20H20BrNO5S and a molecular weight of 466.35 g/mol. Its IUPAC name is [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate
PubChem CID139980005
Molecular FormulaC20H20BrNO5S
Molecular Weight466.35 g/mol
Exact Mass465.02
IUPAC Name[(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate
SMILESCC1(C)Oc2ccc(Br)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C20H20BrNO5S/c1-20(2)18(27-28(3,24)25)17(15-10-13(21)8-9-16(15)26-20)22-11-12-6-4-5-7-14(12)19(22)23/h4-10,17-18H,11H2,1-3H3/t17-,18+/m1/s1
InChIKeyLAKJTNDSKBYVEJ-MSOLQXFVSA-N
XLogP3.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate
CID 67859320
[(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate
CID 139979961
2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 14748246
2-(7-bromo-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl)-3H-isoindol-1-one
CID 19734610
2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 67912029
2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 57307290
[(3S,4R)-6-chloro-2,2-dimethyl-4-(2-methyliminopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] methanesulfonate
CID 139979988
[4-(3-oxo-1H-isoindol-2-yl)cyclohexyl] methanesulfonate
CID 10518947
3-[3-hydroxy-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-6-yl]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
CID 18982180
[(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate
CID 101088724
2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one
CID 19788111
2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 19789881

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate?
The IUPAC name of [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate (CID 139980005) is [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate?
The canonical SMILES for [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate is CC1(C)Oc2ccc(Br)cc2[C@@H](N2Cc3ccccc3C2=O)[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate?
The InChIKey is LAKJTNDSKBYVEJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20BrNO5S/c1-20(2)18(27-28(3,24)25)17(15-10-13(21)8-9-16(15)26-20)22-11-12-6-4-5-7-14(12)19(22)23/h4-10,17-18H,11H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate?
[(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate has a molecular weight of 466.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate is sourced from PubChem (CID 139980005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).