(3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one

C16H20O5 — CID 46186024

IUPAC(3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
SMILESCCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c(OC)ccc(OC)c21
InChIInChI=1S/C16H20O5/c1-4-5-11-14-9(18-2)6-7-10(19-3)15(14)16-12(20-11)8-13(17)21-16/h6-7,11-12,16H,4-5,8H2,1-3H3/t11-,12+,16-/m0/s1
InChIKeyJJCXJOJZSSQYSV-OZVIIMIRSA-N
MW292.33 g/mol
LogP2.93
Rot. Bonds4

About (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one

(3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one (PubChem CID 46186024) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one.

Molecular Properties

Compound Name(3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
PubChem CID46186024
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
SMILESCCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c(OC)ccc(OC)c21
InChIInChI=1S/C16H20O5/c1-4-5-11-14-9(18-2)6-7-10(19-3)15(14)16-12(20-11)8-13(17)21-16/h6-7,11-12,16H,4-5,8H2,1-3H3/t11-,12+,16-/m0/s1
InChIKeyJJCXJOJZSSQYSV-OZVIIMIRSA-N
XLogP2.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one?
The IUPAC name of (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one (CID 46186024) is (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one.
What is the SMILES notation for (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one?
The canonical SMILES for (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one is CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c(OC)ccc(OC)c21.
What is the InChIKey of (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one?
The InChIKey is JJCXJOJZSSQYSV-OZVIIMIRSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-5-11-14-9(18-2)6-7-10(19-3)15(14)16-12(20-11)8-13(17)21-16/h6-7,11-12,16H,4-5,8H2,1-3H3/t11-,12+,16-/m0/s1.
What are the key properties of (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one?
(3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one has a molecular weight of 292.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,9bR)-6,9-dimethoxy-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one is sourced from PubChem (CID 46186024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).