[(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

C14H18O11 — CID 25185157

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H](O)[C@]2(O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O11/c1-5(15)21-4-8-10(22-6(2)16)14(20)9(18)12(19)25-11(14)13(24-8)23-7(3)17/h8-11,13,18,20H,4H2,1-3H3/t8-,9-,10-,11+,13-,14+/m1/s1
InChIKeyWMKKOTHWPWOIJB-LZLVENHBSA-N
MW362.29 g/mol
LogP-2.21
Rot. Bonds4

About [(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

[(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 (PubChem CID 25185157) has the molecular formula C14H18O11 and a molecular weight of 362.29 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25185157
Molecular FormulaC14H18O11
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H](O)[C@]2(O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O11/c1-5(15)21-4-8-10(22-6(2)16)14(20)9(18)12(19)25-11(14)13(24-8)23-7(3)17/h8-11,13,18,20H,4H2,1-3H3/t8-,9-,10-,11+,13-,14+/m1/s1
InChIKeyWMKKOTHWPWOIJB-LZLVENHBSA-N
XLogP-2.21
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 5-2.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R,3aR,4R,6aR)-3-acetyloxy-3a,4-dihydroxy-2,3,4,6a-tetrahydrocyclopenta[b]furan-2-yl]methyl acetate
CID 10858608
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2S,3S,5S,6R)-3,5-diacetyloxy-4,4-dicyano-6-methoxyoxan-2-yl]methyl acetate
CID 7564742
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=O)[C@@H](O)[C@]2(O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is WMKKOTHWPWOIJB-LZLVENHBSA-N. The full InChI is InChI=1S/C14H18O11/c1-5(15)21-4-8-10(22-6(2)16)14(20)9(18)12(19)25-11(14)13(24-8)23-7(3)17/h8-11,13,18,20H,4H2,1-3H3/t8-,9-,10-,11+,13-,14+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 362.29 g/mol, XLogP of -2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25185157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).