[(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate

C18H24O5 — CID 163426463

IUPAC[(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate
SMILESC=CC[C@@H]1C[C@]2(OC(C)=O)C[C@@H](OC(C)=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C18H24O5/c1-4-7-14-10-17(22-13(3)20)11-16(21-12(2)19)23-18(17)9-6-5-8-15(14)18/h4-6,14-16H,1,7-11H2,2-3H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyAMYFAHVLOLYHSJ-DFBDCSAJSA-N
MW320.39 g/mol
LogP2.90
Rot. Bonds4

About [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate

[(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate (PubChem CID 163426463) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate
PubChem CID163426463
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate
SMILESC=CC[C@@H]1C[C@]2(OC(C)=O)C[C@@H](OC(C)=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C18H24O5/c1-4-7-14-10-17(22-13(3)20)11-16(21-12(2)19)23-18(17)9-6-5-8-15(14)18/h4-6,14-16H,1,7-11H2,2-3H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyAMYFAHVLOLYHSJ-DFBDCSAJSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate?
The IUPAC name of [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate (CID 163426463) is [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate.
What is the SMILES notation for [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate?
The canonical SMILES for [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate is C=CC[C@@H]1C[C@]2(OC(C)=O)C[C@@H](OC(C)=O)O[C@@]23CC=CC[C@H]13.
What is the InChIKey of [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate?
The InChIKey is AMYFAHVLOLYHSJ-DFBDCSAJSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-7-14-10-17(22-13(3)20)11-16(21-12(2)19)23-18(17)9-6-5-8-15(14)18/h4-6,14-16H,1,7-11H2,2-3H3/t14-,15-,16+,17+,18-/m1/s1.
What are the key properties of [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate?
[(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate has a molecular weight of 320.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate is sourced from PubChem (CID 163426463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).