[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

C12H14O9 — CID 124576741

IUPAC[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]2[C@@H](OC(=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H14O9/c1-4(13)17-9-7-8(20-11(9)16)10(18-5(2)14)12(21-7)19-6(3)15/h7-10,12H,1-3H3/t7-,8+,9-,10+,12+/m0/s1
InChIKeyJBXFFCVIQJCKLE-KUNJHIDRSA-N
MW302.24 g/mol
LogP-0.94
Rot. Bonds3

About [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (PubChem CID 124576741) has the molecular formula C12H14O9 and a molecular weight of 302.24 g/mol. Its IUPAC name is [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
PubChem CID124576741
Molecular FormulaC12H14O9
Molecular Weight302.24 g/mol
Exact Mass302.06
IUPAC Name[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H]2[C@@H](OC(=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H14O9/c1-4(13)17-9-7-8(20-11(9)16)10(18-5(2)14)12(21-7)19-6(3)15/h7-10,12H,1-3H3/t7-,8+,9-,10+,12+/m0/s1
InChIKeyJBXFFCVIQJCKLE-KUNJHIDRSA-N
XLogP-0.94
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 139795590
[(2R,3S,3aR,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 23965555
[(2R,3R,3aR,6S,6aS)-6-acetyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124896552
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3S,3aR,6S,6aS)-6-acetyloxy-2-(2,6-dioxo-3H-purin-7-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124903519
[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate
CID 162462670
(2-acetyloxy-4-fluoro-5-oxooxolan-3-yl) acetate
CID 123880527
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047070
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047069
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The IUPAC name of [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (CID 124576741) is [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The canonical SMILES for [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H]2[C@@H](OC(=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The InChIKey is JBXFFCVIQJCKLE-KUNJHIDRSA-N. The full InChI is InChI=1S/C12H14O9/c1-4(13)17-9-7-8(20-11(9)16)10(18-5(2)14)12(21-7)19-6(3)15/h7-10,12H,1-3H3/t7-,8+,9-,10+,12+/m0/s1.
What are the key properties of [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
[(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate has a molecular weight of 302.24 g/mol, XLogP of -0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,3aR,6S,6aS)-2,6-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is sourced from PubChem (CID 124576741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).