(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid

C15H22O3 — CID 155548236

IUPAC(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
SMILESCC1=CC[C@@]2(CC1=O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIInChI=1S/C15H22O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-12H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,15-/m0/s1
InChIKeySXEWILOGQRBQJB-ZOWXZIJZSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds2

About (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid

(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid (PubChem CID 155548236) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
PubChem CID155548236
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
SMILESCC1=CC[C@@]2(CC1=O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIInChI=1S/C15H22O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-12H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,15-/m0/s1
InChIKeySXEWILOGQRBQJB-ZOWXZIJZSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid (CID 155548236) is (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid is CC1=CC[C@@]2(CC1=O)[C@@H](C(=O)O)CC[C@H]2C(C)C.
What is the InChIKey of (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid?
The InChIKey is SXEWILOGQRBQJB-ZOWXZIJZSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-12H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,15-/m0/s1.
What are the key properties of (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid?
(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid is sourced from PubChem (CID 155548236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).