(1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

C17H24O6 — CID 146683093

IUPAC(1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC(=O)OC/C(C)=C1\CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C17H24O6/c1-10(8-22-11(2)18)12-3-5-16-7-14(23-9-16)17(21,15(19)20)6-4-13(12)16/h13-14,21H,3-9H2,1-2H3,(H,19,20)/b12-10+/t13-,14+,16+,17+/m0/s1
InChIKeyWUDUPHAKVSKYPY-LSJBOMNLSA-N
MW324.37 g/mol
LogP1.66
Rot. Bonds3

About (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

(1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (PubChem CID 146683093) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
PubChem CID146683093
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC(=O)OC/C(C)=C1\CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C17H24O6/c1-10(8-22-11(2)18)12-3-5-16-7-14(23-9-16)17(21,15(19)20)6-4-13(12)16/h13-14,21H,3-9H2,1-2H3,(H,19,20)/b12-10+/t13-,14+,16+,17+/m0/s1
InChIKeyWUDUPHAKVSKYPY-LSJBOMNLSA-N
XLogP1.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The IUPAC name of (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (CID 146683093) is (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.
What is the SMILES notation for (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The canonical SMILES for (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is CC(=O)OC/C(C)=C1\CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13.
What is the InChIKey of (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The InChIKey is WUDUPHAKVSKYPY-LSJBOMNLSA-N. The full InChI is InChI=1S/C17H24O6/c1-10(8-22-11(2)18)12-3-5-16-7-14(23-9-16)17(21,15(19)20)6-4-13(12)16/h13-14,21H,3-9H2,1-2H3,(H,19,20)/b12-10+/t13-,14+,16+,17+/m0/s1.
What are the key properties of (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
(1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid has a molecular weight of 324.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,5S,8R,9R)-4-(1-acetyloxypropan-2-ylidene)-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is sourced from PubChem (CID 146683093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).