(1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

C15H22O5 — CID 146683094

IUPAC(1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC(C)=C1CC[C@@]23C[C@@H](O[C@H]2O)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C15H22O5/c1-8(2)9-3-5-14-7-11(20-13(14)18)15(19,12(16)17)6-4-10(9)14/h10-11,13,18-19H,3-7H2,1-2H3,(H,16,17)/t10-,11+,13+,14-,15+/m0/s1
InChIKeyYXJFUNMPVSGAAH-RFBJSHEKSA-N
MW282.34 g/mol
LogP1.44
Rot. Bonds1

About (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

(1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (PubChem CID 146683094) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
PubChem CID146683094
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC(C)=C1CC[C@@]23C[C@@H](O[C@H]2O)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C15H22O5/c1-8(2)9-3-5-14-7-11(20-13(14)18)15(19,12(16)17)6-4-10(9)14/h10-11,13,18-19H,3-7H2,1-2H3,(H,16,17)/t10-,11+,13+,14-,15+/m0/s1
InChIKeyYXJFUNMPVSGAAH-RFBJSHEKSA-N
XLogP1.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-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,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The IUPAC name of (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (CID 146683094) is (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.
What is the SMILES notation for (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The canonical SMILES for (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is CC(C)=C1CC[C@@]23C[C@@H](O[C@H]2O)[C@@](O)(C(=O)O)CC[C@@H]13.
What is the InChIKey of (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The InChIKey is YXJFUNMPVSGAAH-RFBJSHEKSA-N. The full InChI is InChI=1S/C15H22O5/c1-8(2)9-3-5-14-7-11(20-13(14)18)15(19,12(16)17)6-4-10(9)14/h10-11,13,18-19H,3-7H2,1-2H3,(H,16,17)/t10-,11+,13+,14-,15+/m0/s1.
What are the key properties of (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
(1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9R,11R)-8,11-dihydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is sourced from PubChem (CID 146683094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).