(1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid

C14H18O3 — CID 127038555

IUPAC(1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid
SMILESCC(C)C1=CC[C@H](C(=O)O)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C14H18O3/c1-9(2)11-3-4-12(13(16)17)14(11)7-5-10(15)6-8-14/h3,5,7,9,12H,4,6,8H2,1-2H3,(H,16,17)/t12-,14-/m1/s1
InChIKeyXRQHETMBSBSVMF-TZMCWYRMSA-N
MW234.29 g/mol
LogP2.58
Rot. Bonds2

About (1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid

(1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid (PubChem CID 127038555) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid
PubChem CID127038555
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid
SMILESCC(C)C1=CC[C@H](C(=O)O)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C14H18O3/c1-9(2)11-3-4-12(13(16)17)14(11)7-5-10(15)6-8-14/h3,5,7,9,12H,4,6,8H2,1-2H3,(H,16,17)/t12-,14-/m1/s1
InChIKeyXRQHETMBSBSVMF-TZMCWYRMSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid?
The IUPAC name of (1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid (CID 127038555) is (1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid?
The canonical SMILES for (1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid is CC(C)C1=CC[C@H](C(=O)O)[C@@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid?
The InChIKey is XRQHETMBSBSVMF-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(2)11-3-4-12(13(16)17)14(11)7-5-10(15)6-8-14/h3,5,7,9,12H,4,6,8H2,1-2H3,(H,16,17)/t12-,14-/m1/s1.
What are the key properties of (1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid?
(1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid has a molecular weight of 234.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylic acid is sourced from PubChem (CID 127038555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).