(3R)-3-ethenyl-3,4-dihydroisochromen-1-one

C11H10O2 — CID 122202366

IUPAC(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
SMILESC=C[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C11H10O2/c1-2-9-7-8-5-3-4-6-10(8)11(12)13-9/h2-6,9H,1,7H2/t9-/m0/s1
InChIKeySXILXKBOHZXSLQ-VIFPVBQESA-N
MW174.20 g/mol
LogP1.95
Rot. Bonds1

About (3R)-3-ethenyl-3,4-dihydroisochromen-1-one

(3R)-3-ethenyl-3,4-dihydroisochromen-1-one (PubChem CID 122202366) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is (3R)-3-ethenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
PubChem CID122202366
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
SMILESC=C[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C11H10O2/c1-2-9-7-8-5-3-4-6-10(8)11(12)13-9/h2-6,9H,1,7H2/t9-/m0/s1
InChIKeySXILXKBOHZXSLQ-VIFPVBQESA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162808864
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025
(3R)-3-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydroisochromen-1-one
CID 7055609
3-hydroperoxy-3,4-dihydroisochromen-1-one
CID 19760474
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
3-propyl-3,4-dihydroisochromen-1-one
CID 11116834
3-thiophen-2-yl-3,4-dihydroisochromen-1-one
CID 2752697
3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one
CID 163142698
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-3-carboxylic acid
CID 82363873
(2S)-2-ethenyl-3,4-dihydro-2H-chromene
CID 57124320

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-3-ethenyl-3,4-dihydroisochromen-1-one (CID 122202366) is (3R)-3-ethenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-3-ethenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-3-ethenyl-3,4-dihydroisochromen-1-one is C=C[C@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (3R)-3-ethenyl-3,4-dihydroisochromen-1-one?
The InChIKey is SXILXKBOHZXSLQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10O2/c1-2-9-7-8-5-3-4-6-10(8)11(12)13-9/h2-6,9H,1,7H2/t9-/m0/s1.
What are the key properties of (3R)-3-ethenyl-3,4-dihydroisochromen-1-one?
(3R)-3-ethenyl-3,4-dihydroisochromen-1-one has a molecular weight of 174.20 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 122202366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).