(3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one

C14H16O2 — CID 10443303

IUPAC(3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one
SMILESCCC[C@@H]1c2ccccc2[C@H]2COC(=O)[C@@H]12
InChIInChI=1S/C14H16O2/c1-2-5-11-9-6-3-4-7-10(9)12-8-16-14(15)13(11)12/h3-4,6-7,11-13H,2,5,8H2,1H3/t11-,12-,13+/m1/s1
InChIKeyYCBYVAPPIRGJPJ-UPJWGTAASA-N
MW216.28 g/mol
LogP2.84
Rot. Bonds2

About (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one

(3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one (PubChem CID 10443303) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one.

Molecular Properties

Compound Name(3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one
PubChem CID10443303
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one
SMILESCCC[C@@H]1c2ccccc2[C@H]2COC(=O)[C@@H]12
InChIInChI=1S/C14H16O2/c1-2-5-11-9-6-3-4-7-10(9)12-8-16-14(15)13(11)12/h3-4,6-7,11-13H,2,5,8H2,1H3/t11-,12-,13+/m1/s1
InChIKeyYCBYVAPPIRGJPJ-UPJWGTAASA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one?
The IUPAC name of (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one (CID 10443303) is (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one.
What is the SMILES notation for (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one?
The canonical SMILES for (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one is CCC[C@@H]1c2ccccc2[C@H]2COC(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one?
The InChIKey is YCBYVAPPIRGJPJ-UPJWGTAASA-N. The full InChI is InChI=1S/C14H16O2/c1-2-5-11-9-6-3-4-7-10(9)12-8-16-14(15)13(11)12/h3-4,6-7,11-13H,2,5,8H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one?
(3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,8bS)-4-propyl-1,3a,4,8b-tetrahydroindeno[1,2-c]furan-3-one is sourced from PubChem (CID 10443303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).