(1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol

C20H21N3O3 — CID 73438777

IUPAC(1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol
SMILESCOc1cccc2c1[C@H](/C=C/c1ccccc1)[C@@H]([C@H](O)CN=[N+]=[N-])OC2
InChIInChI=1S/C20H21N3O3/c1-25-18-9-5-8-15-13-26-20(17(24)12-22-23-21)16(19(15)18)11-10-14-6-3-2-4-7-14/h2-11,16-17,20,24H,12-13H2,1H3/b11-10+/t16-,17+,20-/m0/s1
InChIKeyWQGWJXORQCSWKT-FIAJCMGISA-N
MW351.41 g/mol
LogP4.06
Rot. Bonds6

About (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol

(1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol (PubChem CID 73438777) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol
PubChem CID73438777
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol
SMILESCOc1cccc2c1[C@H](/C=C/c1ccccc1)[C@@H]([C@H](O)CN=[N+]=[N-])OC2
InChIInChI=1S/C20H21N3O3/c1-25-18-9-5-8-15-13-26-20(17(24)12-22-23-21)16(19(15)18)11-10-14-6-3-2-4-7-14/h2-11,16-17,20,24H,12-13H2,1H3/b11-10+/t16-,17+,20-/m0/s1
InChIKeyWQGWJXORQCSWKT-FIAJCMGISA-N
XLogP4.06
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol?
The IUPAC name of (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol (CID 73438777) is (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol.
What is the SMILES notation for (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol?
The canonical SMILES for (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol is COc1cccc2c1[C@H](/C=C/c1ccccc1)[C@@H]([C@H](O)CN=[N+]=[N-])OC2.
What is the InChIKey of (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol?
The InChIKey is WQGWJXORQCSWKT-FIAJCMGISA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-18-9-5-8-15-13-26-20(17(24)12-22-23-21)16(19(15)18)11-10-14-6-3-2-4-7-14/h2-11,16-17,20,24H,12-13H2,1H3/b11-10+/t16-,17+,20-/m0/s1.
What are the key properties of (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol?
(1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol has a molecular weight of 351.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-azido-1-[(3S,4S)-5-methoxy-4-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isochromen-3-yl]ethanol is sourced from PubChem (CID 73438777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).