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

C15H22O5 — CID 38347531

IUPAC(1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESC/C(CO)=C1/CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C15H22O5/c1-9(7-16)10-2-4-14-6-12(20-8-14)15(19,13(17)18)5-3-11(10)14/h11-12,16,19H,2-8H2,1H3,(H,17,18)/b10-9+/t11-,12+,14+,15+/m0/s1
InChIKeyQYINOGPWFQBOJX-XFDGYBJFSA-N
MW282.34 g/mol
LogP1.09
Rot. Bonds2

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

(1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (PubChem CID 38347531) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
PubChem CID38347531
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESC/C(CO)=C1/CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C15H22O5/c1-9(7-16)10-2-4-14-6-12(20-8-14)15(19,13(17)18)5-3-11(10)14/h11-12,16,19H,2-8H2,1H3,(H,17,18)/b10-9+/t11-,12+,14+,15+/m0/s1
InChIKeyQYINOGPWFQBOJX-XFDGYBJFSA-N
XLogP1.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-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)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The IUPAC name of (1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (CID 38347531) is (1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.
What is the SMILES notation for (1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The canonical SMILES for (1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is C/C(CO)=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)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The InChIKey is QYINOGPWFQBOJX-XFDGYBJFSA-N. The full InChI is InChI=1S/C15H22O5/c1-9(7-16)10-2-4-14-6-12(20-8-14)15(19,13(17)18)5-3-11(10)14/h11-12,16,19H,2-8H2,1H3,(H,17,18)/b10-9+/t11-,12+,14+,15+/m0/s1.
What are the key properties of (1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
(1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,5S,8R,9R)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is sourced from PubChem (CID 38347531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).