(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C23H24O6 — CID 15199841

IUPAC(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc5ccccc5c4)OCCO3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C23H24O6/c24-20-13-21-19(12-22(25)29-21)18(20)7-8-23(27-9-10-28-23)14-26-17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11,18-21,24H,9-10,12-14H2/b8-7+/t18-,19-,20-,21+/m1/s1
InChIKeyBKNKBTDFASJMBC-WGDIWWLSSA-N
MW396.44 g/mol
LogP2.83
Rot. Bonds5

About (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 15199841) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID15199841
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc5ccccc5c4)OCCO3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C23H24O6/c24-20-13-21-19(12-22(25)29-21)18(20)7-8-23(27-9-10-28-23)14-26-17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11,18-21,24H,9-10,12-14H2/b8-7+/t18-,19-,20-,21+/m1/s1
InChIKeyBKNKBTDFASJMBC-WGDIWWLSSA-N
XLogP2.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 15199841) is (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](/C=C/C3(COc4ccc5ccccc5c4)OCCO3)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BKNKBTDFASJMBC-WGDIWWLSSA-N. The full InChI is InChI=1S/C23H24O6/c24-20-13-21-19(12-22(25)29-21)18(20)7-8-23(27-9-10-28-23)14-26-17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11,18-21,24H,9-10,12-14H2/b8-7+/t18-,19-,20-,21+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 396.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 15199841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).