(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione

C10H12O3 — CID 125477096

IUPAC(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
SMILESC[C@H]1CC(=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C10H12O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyPIOSVHWHVDUZEE-LURJTMIESA-N
MW180.20 g/mol
LogP1.58
Rot. Bonds

About (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione

(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione (PubChem CID 125477096) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione.

Molecular Properties

Compound Name(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
PubChem CID125477096
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
SMILESC[C@H]1CC(=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C10H12O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyPIOSVHWHVDUZEE-LURJTMIESA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 102340389
9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 10682779
4-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 162373113
4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 56650530
6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one
CID 102393877
(2S,4R)-2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 129386911
(2R,4R)-2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 129386913
2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 12641304
(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
CID 11469555
(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742866
3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one
CID 21482422
2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione?
The IUPAC name of (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione (CID 125477096) is (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione.
What is the SMILES notation for (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione?
The canonical SMILES for (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione is C[C@H]1CC(=O)OC2=C1C(=O)CCC2.
What is the InChIKey of (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione?
The InChIKey is PIOSVHWHVDUZEE-LURJTMIESA-N. The full InChI is InChI=1S/C10H12O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione?
(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione has a molecular weight of 180.20 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione is sourced from PubChem (CID 125477096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).