(3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one

C12H16O4 — CID 159533644

IUPAC(3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
SMILESCO[C@@H]1C[C@]2(O)CC(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C12H16O4/c1-15-9-6-11(14)7-10(13)16-12(11)5-3-2-4-8(9)12/h2-3,8-9,14H,4-7H2,1H3/t8-,9-,11+,12-/m1/s1
InChIKeyMDHVYLWKDYKJNY-PKZYVASSSA-N
MW224.26 g/mol
LogP0.79
Rot. Bonds1

About (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one

(3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one (PubChem CID 159533644) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
PubChem CID159533644
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
SMILESCO[C@@H]1C[C@]2(O)CC(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C12H16O4/c1-15-9-6-11(14)7-10(13)16-12(11)5-3-2-4-8(9)12/h2-3,8-9,14H,4-7H2,1H3/t8-,9-,11+,12-/m1/s1
InChIKeyMDHVYLWKDYKJNY-PKZYVASSSA-N
XLogP0.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
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 (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
The IUPAC name of (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one (CID 159533644) is (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one.
What is the SMILES notation for (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
The canonical SMILES for (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one is CO[C@@H]1C[C@]2(O)CC(=O)O[C@@]23CC=CC[C@H]13.
What is the InChIKey of (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
The InChIKey is MDHVYLWKDYKJNY-PKZYVASSSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-9-6-11(14)7-10(13)16-12(11)5-3-2-4-8(9)12/h2-3,8-9,14H,4-7H2,1H3/t8-,9-,11+,12-/m1/s1.
What are the key properties of (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
(3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one has a molecular weight of 224.26 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aR,9aR)-3a-hydroxy-5-methoxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one is sourced from PubChem (CID 159533644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).