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

C11H14O8 — CID 139795590

IUPAC[(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILES[2H]COC1O[C@H]2[C@H](OC(=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C11H14O8/c1-4(12)16-8-6-7(18-10(8)14)9(17-5(2)13)11(15-3)19-6/h6-9,11H,1-3H3/t6-,7-,8-,9+,11?/m0/s1/i3D
InChIKeyVLGCEXZSQMHPDM-CXEYJHJJSA-N
MW275.23 g/mol
LogP-0.85
Rot. Bonds4

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

[(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (PubChem CID 139795590) has the molecular formula C11H14O8 and a molecular weight of 275.23 g/mol. Its IUPAC name is [(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
PubChem CID139795590
Molecular FormulaC11H14O8
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name[(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILES[2H]COC1O[C@H]2[C@H](OC(=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C11H14O8/c1-4(12)16-8-6-7(18-10(8)14)9(17-5(2)13)11(15-3)19-6/h6-9,11H,1-3H3/t6-,7-,8-,9+,11?/m0/s1/i3D
InChIKeyVLGCEXZSQMHPDM-CXEYJHJJSA-N
XLogP-0.85
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(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
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 137048396
[(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,4S,5S,6S)-4,5,6-trimethoxy-2-methyloxan-3-yl] acetate
CID 22214876
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047069

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The IUPAC name of [(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) is [(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.
What is the SMILES notation for [(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The canonical SMILES for [(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is [2H]COC1O[C@H]2[C@H](OC(=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The InChIKey is VLGCEXZSQMHPDM-CXEYJHJJSA-N. The full InChI is InChI=1S/C11H14O8/c1-4(12)16-8-6-7(18-10(8)14)9(17-5(2)13)11(15-3)19-6/h6-9,11H,1-3H3/t6-,7-,8-,9+,11?/m0/s1/i3D.
What are the key properties of [(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
[(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate has a molecular weight of 275.23 g/mol, XLogP of -0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6S,6aS)-6-acetyloxy-2-(deuteriomethoxy)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is sourced from PubChem (CID 139795590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).