(3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one

C12H12O2 — CID 124584632

IUPAC(3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one
SMILESC=Cc1ccc2c(c1)C[C@H](C)OC2=O
InChIInChI=1S/C12H12O2/c1-3-9-4-5-11-10(7-9)6-8(2)14-12(11)13/h3-5,7-8H,1,6H2,2H3/t8-/m0/s1
InChIKeyHLKDTWUSXGKVOO-QMMMGPOBSA-N
MW188.23 g/mol
LogP2.43
Rot. Bonds1

About (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one

(3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 124584632) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID124584632
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one
SMILESC=Cc1ccc2c(c1)C[C@H](C)OC2=O
InChIInChI=1S/C12H12O2/c1-3-9-4-5-11-10(7-9)6-8(2)14-12(11)13/h3-5,7-8H,1,6H2,2H3/t8-/m0/s1
InChIKeyHLKDTWUSXGKVOO-QMMMGPOBSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one (CID 124584632) is (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one is C=Cc1ccc2c(c1)C[C@H](C)OC2=O.
What is the InChIKey of (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is HLKDTWUSXGKVOO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-9-4-5-11-10(7-9)6-8(2)14-12(11)13/h3-5,7-8H,1,6H2,2H3/t8-/m0/s1.
What are the key properties of (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one?
(3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 188.23 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-ethenyl-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 124584632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).