acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate

C22H34O15 — CID 159623150

IUPACacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate
SMILESCC(=O)O.COC(=O)C1CC2O[C@@H]1[C@@H](O)C2OC(C)=O.COC(=O)C1CC2O[C@@H]1[C@@H](OC(C)=O)C2O.O
InChIInChI=1S/2C10H14O6.C2H4O2.H2O/c1-4(11)15-9-6-3-5(10(13)14-2)8(16-6)7(9)12;1-4(11)15-9-7(12)6-3-5(8(9)16-6)10(13)14-2;1-2(3)4;/h2*5-9,12H,3H2,1-2H3;1H3,(H,3,4);1H2/t5?,6?,7-,8+,9?;5?,6?,7?,8-,9-;;/m10../s1
InChIKeyMZBANNCUHITCSF-IAIXDVEWSA-N
MW538.50 g/mol
LogP-2.26
Rot. Bonds4

About acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate

acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate (PubChem CID 159623150) has the molecular formula C22H34O15 and a molecular weight of 538.50 g/mol. Its IUPAC name is acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate.

Molecular Properties

Compound Nameacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate
PubChem CID159623150
Molecular FormulaC22H34O15
Molecular Weight538.50 g/mol
Exact Mass538.19
IUPAC Nameacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate
SMILESCC(=O)O.COC(=O)C1CC2O[C@@H]1[C@@H](O)C2OC(C)=O.COC(=O)C1CC2O[C@@H]1[C@@H](OC(C)=O)C2O.O
InChIInChI=1S/2C10H14O6.C2H4O2.H2O/c1-4(11)15-9-6-3-5(10(13)14-2)8(16-6)7(9)12;1-4(11)15-9-7(12)6-3-5(8(9)16-6)10(13)14-2;1-2(3)4;/h2*5-9,12H,3H2,1-2H3;1H3,(H,3,4);1H2/t5?,6?,7-,8+,9?;5?,6?,7?,8-,9-;;/m10../s1
InChIKeyMZBANNCUHITCSF-IAIXDVEWSA-N
XLogP-2.26
TPSA232.92 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate?
The IUPAC name of acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate (CID 159623150) is acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate.
What is the SMILES notation for acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate?
The canonical SMILES for acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate is CC(=O)O.COC(=O)C1CC2O[C@@H]1[C@@H](O)C2OC(C)=O.COC(=O)C1CC2O[C@@H]1[C@@H](OC(C)=O)C2O.O.
What is the InChIKey of acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate?
The InChIKey is MZBANNCUHITCSF-IAIXDVEWSA-N. The full InChI is InChI=1S/2C10H14O6.C2H4O2.H2O/c1-4(11)15-9-6-3-5(10(13)14-2)8(16-6)7(9)12;1-4(11)15-9-7(12)6-3-5(8(9)16-6)10(13)14-2;1-2(3)4;/h2*5-9,12H,3H2,1-2H3;1H3,(H,3,4);1H2/t5?,6?,7-,8+,9?;5?,6?,7?,8-,9-;;/m10../s1.
What are the key properties of acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate?
acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate has a molecular weight of 538.50 g/mol, XLogP of -2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate is sourced from PubChem (CID 159623150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).