(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one

C13H16O2 — CID 132563219

IUPAC(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one
SMILESCC[C@@H]1OC(=O)c2cc(C)ccc2[C@@H]1C
InChIInChI=1S/C13H16O2/c1-4-12-9(3)10-6-5-8(2)7-11(10)13(14)15-12/h5-7,9,12H,4H2,1-3H3/t9-,12-/m0/s1
InChIKeyZUEVIMJDDNKSFV-CABZTGNLSA-N
MW204.27 g/mol
LogP3.05
Rot. Bonds1

About (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one

(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one (PubChem CID 132563219) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one
PubChem CID132563219
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one
SMILESCC[C@@H]1OC(=O)c2cc(C)ccc2[C@@H]1C
InChIInChI=1S/C13H16O2/c1-4-12-9(3)10-6-5-8(2)7-11(10)13(14)15-12/h5-7,9,12H,4H2,1-3H3/t9-,12-/m0/s1
InChIKeyZUEVIMJDDNKSFV-CABZTGNLSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one (CID 132563219) is (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one is CC[C@@H]1OC(=O)c2cc(C)ccc2[C@@H]1C.
What is the InChIKey of (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one?
The InChIKey is ZUEVIMJDDNKSFV-CABZTGNLSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-12-9(3)10-6-5-8(2)7-11(10)13(14)15-12/h5-7,9,12H,4H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one?
(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one has a molecular weight of 204.27 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 132563219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).