[(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate

C22H24O5 — CID 46867887

IUPAC[(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate
SMILESCOc1ccc2c(c1)CO[C@H]([C@H](O)COC(C)=O)[C@H]2/C=C/c1ccccc1
InChIInChI=1S/C22H24O5/c1-15(23)26-14-21(24)22-20(10-8-16-6-4-3-5-7-16)19-11-9-18(25-2)12-17(19)13-27-22/h3-12,20-22,24H,13-14H2,1-2H3/b10-8+/t20-,21+,22-/m0/s1
InChIKeySJSXQTNSJYDUCV-GZTDZCPESA-N
MW368.43 g/mol
LogP3.32
Rot. Bonds6

About [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate

[(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate (PubChem CID 46867887) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate
PubChem CID46867887
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name[(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate
SMILESCOc1ccc2c(c1)CO[C@H]([C@H](O)COC(C)=O)[C@H]2/C=C/c1ccccc1
InChIInChI=1S/C22H24O5/c1-15(23)26-14-21(24)22-20(10-8-16-6-4-3-5-7-16)19-11-9-18(25-2)12-17(19)13-27-22/h3-12,20-22,24H,13-14H2,1-2H3/b10-8+/t20-,21+,22-/m0/s1
InChIKeySJSXQTNSJYDUCV-GZTDZCPESA-N
XLogP3.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(1S)-2-bromo-1-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol
CID 46868015
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
(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162809905
ethyl acetate;stilbene
CID 159556390
[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate
CID 134221370
methyl 7-methoxy-4-phenyl-1,4-dihydro-2,3-benzoxazine-3-carboxylate
CID 134867191
(E)-2-amino-4-(3-methoxyphenyl)but-3-enoic acid
CID 105460058
1-[(E)-2-(2-bromo-5-methoxyphenyl)ethenyl]-5-methoxy-1,3-dihydro-2-benzofuran
CID 154711366
2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetamide
CID 121345070
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
CID 101378195

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate (CID 46867887) is [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate is COc1ccc2c(c1)CO[C@H]([C@H](O)COC(C)=O)[C@H]2/C=C/c1ccccc1.
What is the InChIKey of [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate?
The InChIKey is SJSXQTNSJYDUCV-GZTDZCPESA-N. The full InChI is InChI=1S/C22H24O5/c1-15(23)26-14-21(24)22-20(10-8-16-6-4-3-5-7-16)19-11-9-18(25-2)12-17(19)13-27-22/h3-12,20-22,24H,13-14H2,1-2H3/b10-8+/t20-,21+,22-/m0/s1.
What are the key properties of [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate?
[(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate has a molecular weight of 368.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-[(3S,4S)-7-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethyl] acetate is sourced from PubChem (CID 46867887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).