(3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione

C12H16O5 — CID 101383035

IUPAC(3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione
SMILESCCC[C@H]1CC2=C(C(=O)O1)[C@@H](O)[C@H](O)CC2=O
InChIInChI=1S/C12H16O5/c1-2-3-6-4-7-8(13)5-9(14)11(15)10(7)12(16)17-6/h6,9,11,14-15H,2-5H2,1H3/t6-,9+,11-/m0/s1
InChIKeyUJTPZWKMPAKALM-OIVXANJASA-N
MW240.25 g/mol
LogP0.09
Rot. Bonds2

About (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione

(3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione (PubChem CID 101383035) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione.

Molecular Properties

Compound Name(3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione
PubChem CID101383035
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione
SMILESCCC[C@H]1CC2=C(C(=O)O1)[C@@H](O)[C@H](O)CC2=O
InChIInChI=1S/C12H16O5/c1-2-3-6-4-7-8(13)5-9(14)11(15)10(7)12(16)17-6/h6,9,11,14-15H,2-5H2,1H3/t6-,9+,11-/m0/s1
InChIKeyUJTPZWKMPAKALM-OIVXANJASA-N
XLogP0.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione with MolForge

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Related Compounds

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CID 10968536
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Senkyunolide N
CID 15138552
7-O-Methylkoninginin D
CID 46833400
Cycloepoxylactone
CID 25227714
2-(4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
CID 54715093
3alpha-Butyl-4,5,6,7-tetrahydro-6alpha,7beta-dihydroxy-1(3H)-isobenzofuranone
CID 101982247
EI-1941-3
CID 11831537
2alpha-[(S)-1-Hydroxyheptyl]-4beta,8alpha-dihydroxy-3,4,7,8-tetrahydro-2H-1-benzopyran-5(6H)-one
CID 12971673
[(4S,10E,11aR)-4-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 14137555
(3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 15138553
2,7-Dihydroxy-5-propyl-1a,2,5,6,7,7a-hexahydrooxireno[2,3-g]isochromen-3-one
CID 74408354

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione?
The IUPAC name of (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione (CID 101383035) is (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione.
What is the SMILES notation for (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione?
The canonical SMILES for (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione is CCC[C@H]1CC2=C(C(=O)O1)[C@@H](O)[C@H](O)CC2=O.
What is the InChIKey of (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione?
The InChIKey is UJTPZWKMPAKALM-OIVXANJASA-N. The full InChI is InChI=1S/C12H16O5/c1-2-3-6-4-7-8(13)5-9(14)11(15)10(7)12(16)17-6/h6,9,11,14-15H,2-5H2,1H3/t6-,9+,11-/m0/s1.
What are the key properties of (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione?
(3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione has a molecular weight of 240.25 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R)-7,8-dihydroxy-3-propyl-4,6,7,8-tetrahydro-3H-isochromene-1,5-dione is sourced from PubChem (CID 101383035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).