(1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol

C20H21BrO3 — CID 46868015

IUPAC(1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol
SMILESCOc1ccc2c(c1)CO[C@H]([C@H](O)CBr)[C@H]2/C=C/c1ccccc1
InChIInChI=1S/C20H21BrO3/c1-23-16-8-10-17-15(11-16)13-24-20(19(22)12-21)18(17)9-7-14-5-3-2-4-6-14/h2-11,18-20,22H,12-13H2,1H3/b9-7+/t18-,19+,20-/m0/s1
InChIKeySIKOLFFCGGPYCK-DFEBOOOMSA-N
MW389.29 g/mol
LogP4.15
Rot. Bonds5

About (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol

(1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol (PubChem CID 46868015) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol
PubChem CID46868015
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Name(1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol
SMILESCOc1ccc2c(c1)CO[C@H]([C@H](O)CBr)[C@H]2/C=C/c1ccccc1
InChIInChI=1S/C20H21BrO3/c1-23-16-8-10-17-15(11-16)13-24-20(19(22)12-21)18(17)9-7-14-5-3-2-4-6-14/h2-11,18-20,22H,12-13H2,1H3/b9-7+/t18-,19+,20-/m0/s1
InChIKeySIKOLFFCGGPYCK-DFEBOOOMSA-N
XLogP4.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate
CID 46867887
2-methoxy-1-[4-(2-phenylethenyl)-3,4-dihydro-1H-isochromen-3-yl]ethanol
CID 75307594
(1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol
CID 73438777
1-[(E)-2-(2-bromo-5-methoxyphenyl)ethenyl]-5-methoxy-1,3-dihydro-2-benzofuran
CID 154711366
(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162809905
(3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene
CID 177207233
3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene
CID 11726971
methyl 7-methoxy-4-phenyl-1,4-dihydro-2,3-benzoxazine-3-carboxylate
CID 134867191
2-bromo-4-methoxy-1-[(E)-3-phenylprop-2-enyl]benzene
CID 141285952
3-ethyl-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 142686311
2-[(Z)-3-(3-methoxyphenyl)prop-2-enyl]-1,3-dioxane
CID 117062487
4-methoxy-2-[(Z)-3-phenylprop-2-enyl]phenol
CID 10263673

Frequently Asked Questions

What is the IUPAC name of (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol?
The IUPAC name of (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol (CID 46868015) is (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol.
What is the SMILES notation for (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol?
The canonical SMILES for (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol is COc1ccc2c(c1)CO[C@H]([C@H](O)CBr)[C@H]2/C=C/c1ccccc1.
What is the InChIKey of (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol?
The InChIKey is SIKOLFFCGGPYCK-DFEBOOOMSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-23-16-8-10-17-15(11-16)13-24-20(19(22)12-21)18(17)9-7-14-5-3-2-4-6-14/h2-11,18-20,22H,12-13H2,1H3/b9-7+/t18-,19+,20-/m0/s1.
What are the key properties of (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol?
(1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol has a molecular weight of 389.29 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol is sourced from PubChem (CID 46868015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).