(3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole

C15H16BIO3 — CID 10362462

IUPAC(3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole
SMILESCO[C@H](C)c1ccccc1B1O[C@H]2C=CC=C(I)[C@H]2O1
InChIInChI=1S/C15H16BIO3/c1-10(18-2)11-6-3-4-7-12(11)16-19-14-9-5-8-13(17)15(14)20-16/h3-10,14-15H,1-2H3/t10-,14+,15-/m1/s1
InChIKeyRPLZCRPFEIKGLN-WKPIXPDZSA-N
MW382.01 g/mol
LogP2.76
Rot. Bonds3

About (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole

(3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole (PubChem CID 10362462) has the molecular formula C15H16BIO3 and a molecular weight of 382.01 g/mol. Its IUPAC name is (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name(3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole
PubChem CID10362462
Molecular FormulaC15H16BIO3
Molecular Weight382.01 g/mol
Exact Mass382.02
IUPAC Name(3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole
SMILESCO[C@H](C)c1ccccc1B1O[C@H]2C=CC=C(I)[C@H]2O1
InChIInChI=1S/C15H16BIO3/c1-10(18-2)11-6-3-4-7-12(11)16-19-14-9-5-8-13(17)15(14)20-16/h3-10,14-15H,1-2H3/t10-,14+,15-/m1/s1
InChIKeyRPLZCRPFEIKGLN-WKPIXPDZSA-N
XLogP2.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.01
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole
CID 25171121
(3aS,11cR)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,11c-dihydro-[1,3,2]dioxaborolo[4,5-k]phenanthridine
CID 25171964
(3R,7S)-5-[2-[(1S)-1-methoxyethyl]phenyl]-4,6-dioxa-5-borapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),8,11,14,16,18,20-octaene
CID 100980880
CID 174469146
CID 174469146
2-[2-(1-methoxyethyl)phenyl]propan-1-ol
CID 117113507
2-[2-(1-methoxyethyl)phenyl]propan-1-amine
CID 115113156
[2-(1-methoxyethyl)phenyl]methanimine
CID 20711806
(NE)-N-[[2-(1-methoxyethyl)phenyl]methylidene]hydroxylamine
CID 20711802
2-(2-methoxyphenyl)-4,5-dimethyl-1,3,2-dioxaborolane
CID 10750765
1-[2-(1-methoxyethyl)phenyl]ethanone
CID 86011616
tert-butyl-dimethyl-[1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]silane
CID 102396896
1-[2-(1-methoxyethyl)phenyl]propan-2-amine
CID 117111257

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole?
The IUPAC name of (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole (CID 10362462) is (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole.
What is the SMILES notation for (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole?
The canonical SMILES for (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole is CO[C@H](C)c1ccccc1B1O[C@H]2C=CC=C(I)[C@H]2O1.
What is the InChIKey of (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole?
The InChIKey is RPLZCRPFEIKGLN-WKPIXPDZSA-N. The full InChI is InChI=1S/C15H16BIO3/c1-10(18-2)11-6-3-4-7-12(11)16-19-14-9-5-8-13(17)15(14)20-16/h3-10,14-15H,1-2H3/t10-,14+,15-/m1/s1.
What are the key properties of (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole?
(3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole has a molecular weight of 382.01 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-iodo-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborole is sourced from PubChem (CID 10362462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).