[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate

C16H24O9 — CID 102012703

IUPAC[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@H]2OC(C)(C)C(O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H24O9/c1-7(17)21-6-10(22-8(2)18)12-13(23-9(3)19)11-14(20)16(4,5)25-15(11)24-12/h10-15,20H,6H2,1-5H3/t10-,11-,12-,13+,14?,15+/m0/s1
InChIKeyLIFIHVNQGGPDDC-MCWXHMCKSA-N
MW360.36 g/mol
LogP-0.08
Rot. Bonds5

About [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate

[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate (PubChem CID 102012703) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
PubChem CID102012703
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@H]2OC(C)(C)C(O)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H24O9/c1-7(17)21-6-10(22-8(2)18)12-13(23-9(3)19)11-14(20)16(4,5)25-15(11)24-12/h10-15,20H,6H2,1-5H3/t10-,11-,12-,13+,14?,15+/m0/s1
InChIKeyLIFIHVNQGGPDDC-MCWXHMCKSA-N
XLogP-0.08
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate with MolForge

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Related Compounds

[(2R)-2-[(2S,3R,3aR,4R,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 11245335
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 122699293
[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 39355399
[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate
CID 23659756
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391
[2-acetyloxy-2-(3,4-diacetyloxy-5-propoxyoxolan-2-yl)ethyl] acetate
CID 538653
[(2R)-2-[(3aR,5S,6R,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate
CID 14077994

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate (CID 102012703) is [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@@H]2OC(C)(C)C(O)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate?
The InChIKey is LIFIHVNQGGPDDC-MCWXHMCKSA-N. The full InChI is InChI=1S/C16H24O9/c1-7(17)21-6-10(22-8(2)18)12-13(23-9(3)19)11-14(20)16(4,5)25-15(11)24-12/h10-15,20H,6H2,1-5H3/t10-,11-,12-,13+,14?,15+/m0/s1.
What are the key properties of [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate?
[(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate has a molecular weight of 360.36 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3R,3aR,6aR)-3-acetyloxy-4-hydroxy-5,5-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 102012703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).