(3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione

C10H10O3 — CID 124706624

IUPAC(3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESC[C@H]1CC2=C(CO1)C(=O)C=CC2=O
InChIInChI=1S/C10H10O3/c1-6-4-7-8(5-13-6)10(12)3-2-9(7)11/h2-3,6H,4-5H2,1H3/t6-/m0/s1
InChIKeyLNMCLPWJLBLCJR-LURJTMIESA-N
MW178.19 g/mol
LogP0.80
Rot. Bonds

About (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione

(3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione (PubChem CID 124706624) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name(3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
PubChem CID124706624
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESC[C@H]1CC2=C(CO1)C(=O)C=CC2=O
InChIInChI=1S/C10H10O3/c1-6-4-7-8(5-13-6)10(12)3-2-9(7)11/h2-3,6H,4-5H2,1H3/t6-/m0/s1
InChIKeyLNMCLPWJLBLCJR-LURJTMIESA-N
XLogP0.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aS)-4a-methyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 44238819
(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one
CID 71578466
(4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527707
Hexahydrodibenzo[b,d]furan-7-one
CID 129751136
(4R)-4-ethoxycyclohex-2-en-1-one
CID 134857857
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone
CID 139242833
(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 155934441
(1S,3S,4R)-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 15331011
4-(4-Methylpent-4-en-2-ynoxy)cyclohex-2-en-1-one
CID 21728966
(3S,4S)-4-hydroxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 23244154
methyl (5,8-dioxo-3,4,5,8-tetrahydrobenzo [2,3-C] pyran-3-yl) ketone
CID 11030982
3,4-dihydro-1H-isochromene-5,8-dione
CID 12913941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The IUPAC name of (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione (CID 124706624) is (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione.
What is the SMILES notation for (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The canonical SMILES for (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione is C[C@H]1CC2=C(CO1)C(=O)C=CC2=O.
What is the InChIKey of (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
The InChIKey is LNMCLPWJLBLCJR-LURJTMIESA-N. The full InChI is InChI=1S/C10H10O3/c1-6-4-7-8(5-13-6)10(12)3-2-9(7)11/h2-3,6H,4-5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione?
(3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione has a molecular weight of 178.19 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione is sourced from PubChem (CID 124706624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).