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

C16H24O4 — CID 142437400

IUPAC(1S,4E,5S,8R,9R)-4-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC/C(C)=C1\CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C16H24O4/c1-3-10(2)11-4-6-15-8-13(20-9-15)16(19,14(17)18)7-5-12(11)15/h12-13,19H,3-9H2,1-2H3,(H,17,18)/b11-10+/t12-,13+,15+,16+/m0/s1
InChIKeyRSNKWOSAIYJNPC-UMTGLXKZSA-N
MW280.36 g/mol
LogP2.51
Rot. Bonds2

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

(1S,4E,5S,8R,9R)-4-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (PubChem CID 142437400) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (1S,4E,5S,8R,9R)-4-butan-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-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
PubChem CID142437400
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(1S,4E,5S,8R,9R)-4-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC/C(C)=C1\CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C16H24O4/c1-3-10(2)11-4-6-15-8-13(20-9-15)16(19,14(17)18)7-5-12(11)15/h12-13,19H,3-9H2,1-2H3,(H,17,18)/b11-10+/t12-,13+,15+,16+/m0/s1
InChIKeyRSNKWOSAIYJNPC-UMTGLXKZSA-N
XLogP2.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,5S,8R,9R)-4-butan-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-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (CID 142437400) is (1S,4E,5S,8R,9R)-4-butan-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-butan-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-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is CC/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-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The InChIKey is RSNKWOSAIYJNPC-UMTGLXKZSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-10(2)11-4-6-15-8-13(20-9-15)16(19,14(17)18)7-5-12(11)15/h12-13,19H,3-9H2,1-2H3,(H,17,18)/b11-10+/t12-,13+,15+,16+/m0/s1.
What are the key properties of (1S,4E,5S,8R,9R)-4-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
(1S,4E,5S,8R,9R)-4-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,5S,8R,9R)-4-butan-2-ylidene-8-hydroxy-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is sourced from PubChem (CID 142437400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).