(3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol

C12H20O4 — CID 156581880

IUPAC(3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol
SMILESCCC[C@@H]1OCC2=C([C@H]1O)[C@@H](O)CC[C@H]2O
InChIInChI=1S/C12H20O4/c1-2-3-10-12(15)11-7(6-16-10)8(13)4-5-9(11)14/h8-10,12-15H,2-6H2,1H3/t8-,9+,10+,12+/m1/s1
InChIKeySYHQBGLUCBOBKM-WDCWCFNPSA-N
MW228.29 g/mol
LogP0.36
Rot. Bonds2

About (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol

(3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol (PubChem CID 156581880) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol.

Molecular Properties

Compound Name(3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol
PubChem CID156581880
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol
SMILESCCC[C@@H]1OCC2=C([C@H]1O)[C@@H](O)CC[C@H]2O
InChIInChI=1S/C12H20O4/c1-2-3-10-12(15)11-7(6-16-10)8(13)4-5-9(11)14/h8-10,12-15H,2-6H2,1H3/t8-,9+,10+,12+/m1/s1
InChIKeySYHQBGLUCBOBKM-WDCWCFNPSA-N
XLogP0.36
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol?
The IUPAC name of (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol (CID 156581880) is (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol.
What is the SMILES notation for (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol?
The canonical SMILES for (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol is CCC[C@@H]1OCC2=C([C@H]1O)[C@@H](O)CC[C@H]2O.
What is the InChIKey of (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol?
The InChIKey is SYHQBGLUCBOBKM-WDCWCFNPSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-10-12(15)11-7(6-16-10)8(13)4-5-9(11)14/h8-10,12-15H,2-6H2,1H3/t8-,9+,10+,12+/m1/s1.
What are the key properties of (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol?
(3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol has a molecular weight of 228.29 g/mol, XLogP of 0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,8R)-3-propyl-3,4,5,6,7,8-hexahydro-1H-isochromene-4,5,8-triol is sourced from PubChem (CID 156581880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).