[(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate

C12H16O7 — CID 10858608

IUPAC[(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2C=C[C@@H](O)[C@]2(O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-6(13)17-5-8-11(18-7(2)14)12(16)9(15)3-4-10(12)19-8/h3-4,8-11,15-16H,5H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyGOOARSSPOSZUCR-LZQZFOIKSA-N
MW272.25 g/mol
LogP-1.09
Rot. Bonds3

About [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate

[(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate (PubChem CID 10858608) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate
PubChem CID10858608
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name[(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2C=C[C@@H](O)[C@]2(O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O7/c1-6(13)17-5-8-11(18-7(2)14)12(16)9(15)3-4-10(12)19-8/h3-4,8-11,15-16H,5H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyGOOARSSPOSZUCR-LZQZFOIKSA-N
XLogP-1.09
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,3aS,4R,5R,7S,7aR)-4,7-diacetyloxy-3,3a-dihydroxy-2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-5-yl]methyl acetate
CID 25185157
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924446
methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924435
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate (CID 10858608) is [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2C=C[C@@H](O)[C@]2(O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate?
The InChIKey is GOOARSSPOSZUCR-LZQZFOIKSA-N. The full InChI is InChI=1S/C12H16O7/c1-6(13)17-5-8-11(18-7(2)14)12(16)9(15)3-4-10(12)19-8/h3-4,8-11,15-16H,5H2,1-2H3/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate?
[(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate has a molecular weight of 272.25 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate is sourced from PubChem (CID 10858608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).