(2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

C15H16O5 — CID 10891115

IUPAC(2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESCC(=O)[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C15H16O5/c1-9(16)13-14(11-7-12(17)19-15(11)20-13)18-8-10-5-3-2-4-6-10/h2-6,11,13-15H,7-8H2,1H3/t11-,13-,14-,15+/m1/s1
InChIKeyMWCWNWFCRQUCAJ-NGFQHRJXSA-N
MW276.29 g/mol
LogP1.45
Rot. Bonds4

About (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

(2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (PubChem CID 10891115) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.

Molecular Properties

Compound Name(2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
PubChem CID10891115
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESCC(=O)[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C15H16O5/c1-9(16)13-14(11-7-12(17)19-15(11)20-13)18-8-10-5-3-2-4-6-10/h2-6,11,13-15H,7-8H2,1H3/t11-,13-,14-,15+/m1/s1
InChIKeyMWCWNWFCRQUCAJ-NGFQHRJXSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The IUPAC name of (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (CID 10891115) is (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.
What is the SMILES notation for (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The canonical SMILES for (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is CC(=O)[C@H]1O[C@@H]2OC(=O)C[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The InChIKey is MWCWNWFCRQUCAJ-NGFQHRJXSA-N. The full InChI is InChI=1S/C15H16O5/c1-9(16)13-14(11-7-12(17)19-15(11)20-13)18-8-10-5-3-2-4-6-10/h2-6,11,13-15H,7-8H2,1H3/t11-,13-,14-,15+/m1/s1.
What are the key properties of (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
(2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one has a molecular weight of 276.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is sourced from PubChem (CID 10891115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).