(3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol

C12H16O3 — CID 156581881

IUPAC(3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol
SMILESCCC[C@@H]1OCc2c(O)cccc2[C@H]1O
InChIInChI=1S/C12H16O3/c1-2-4-11-12(14)8-5-3-6-10(13)9(8)7-15-11/h3,5-6,11-14H,2,4,7H2,1H3/t11-,12+/m0/s1
InChIKeyAKYGUIAKZFCMSM-NWDGAFQWSA-N
MW208.26 g/mol
LogP2.12
Rot. Bonds2

About (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol

(3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol (PubChem CID 156581881) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol.

Molecular Properties

Compound Name(3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol
PubChem CID156581881
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol
SMILESCCC[C@@H]1OCc2c(O)cccc2[C@H]1O
InChIInChI=1S/C12H16O3/c1-2-4-11-12(14)8-5-3-6-10(13)9(8)7-15-11/h3,5-6,11-14H,2,4,7H2,1H3/t11-,12+/m0/s1
InChIKeyAKYGUIAKZFCMSM-NWDGAFQWSA-N
XLogP2.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol?
The IUPAC name of (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol (CID 156581881) is (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol.
What is the SMILES notation for (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol?
The canonical SMILES for (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol is CCC[C@@H]1OCc2c(O)cccc2[C@H]1O.
What is the InChIKey of (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol?
The InChIKey is AKYGUIAKZFCMSM-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-4-11-12(14)8-5-3-6-10(13)9(8)7-15-11/h3,5-6,11-14H,2,4,7H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol?
(3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol has a molecular weight of 208.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-propyl-3,4-dihydro-1H-isochromene-4,8-diol is sourced from PubChem (CID 156581881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).