(1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid

C15H22O4 — CID 146683054

IUPAC(1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid
SMILESCC(C)=C1CC[C@]2(C)C[C@@H]3O[C@]12CC[C@]3(O)C(=O)O
InChIInChI=1S/C15H22O4/c1-9(2)10-4-5-13(3)8-11-14(18,12(16)17)6-7-15(10,13)19-11/h11,18H,4-8H2,1-3H3,(H,16,17)/t11-,13+,14+,15+/m0/s1
InChIKeyXUDUAVCJVBKBTK-ZGKBOVNRSA-N
MW266.34 g/mol
LogP2.26
Rot. Bonds1

About (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid

(1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid (PubChem CID 146683054) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid
PubChem CID146683054
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid
SMILESCC(C)=C1CC[C@]2(C)C[C@@H]3O[C@]12CC[C@]3(O)C(=O)O
InChIInChI=1S/C15H22O4/c1-9(2)10-4-5-13(3)8-11-14(18,12(16)17)6-7-15(10,13)19-11/h11,18H,4-8H2,1-3H3,(H,16,17)/t11-,13+,14+,15+/m0/s1
InChIKeyXUDUAVCJVBKBTK-ZGKBOVNRSA-N
XLogP2.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid with MolForge

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Related Compounds

NCGC00180760-02_C15H22O5_1H-3,9a-Methanocyclopent[c]oxocin-4-carboxylic acid, octahydro-4-hydroxy-7-(2-hydroxy-1-methylethylidene)-, (7E)-
CID 23815256
(1S,5S,7R,8R)-7-hydroxy-4-propan-2-ylidene-9-oxatricyclo[6.2.1.01,5]undecane-7-carboxylic acid
CID 21125446
(1S,8R,9R)-8-hydroxy-4-(propan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 23928024
Aspterrate
CID 25763647
Piltunine A
CID 38347531
Piltunine B
CID 146683093
Piltunine D
CID 146683095
Byssocarotin A
CID 170988510
8-Hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 73753386
(1S,5S,8R,9S)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 173842201
methyl (1S,5S,8R,9R)-8-hydroxy-4-propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylate
CID 162858025
(1S,4E,5S,8R,9R)-4-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 142437400

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid?
The IUPAC name of (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid (CID 146683054) is (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid.
What is the SMILES notation for (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid?
The canonical SMILES for (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid is CC(C)=C1CC[C@]2(C)C[C@@H]3O[C@]12CC[C@]3(O)C(=O)O.
What is the InChIKey of (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid?
The InChIKey is XUDUAVCJVBKBTK-ZGKBOVNRSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)10-4-5-13(3)8-11-14(18,12(16)17)6-7-15(10,13)19-11/h11,18H,4-8H2,1-3H3,(H,16,17)/t11-,13+,14+,15+/m0/s1.
What are the key properties of (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid?
(1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8R)-8-hydroxy-5-methyl-2-propan-2-ylidene-11-oxatricyclo[5.3.1.01,5]undecane-8-carboxylic acid is sourced from PubChem (CID 146683054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).