(5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione

C14H20O4 — CID 23425007

IUPAC(5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione
SMILESCC(=O)CCC1C(=O)C[C@@]2(CCOC2=O)C1(C)C
InChIInChI=1S/C14H20O4/c1-9(15)4-5-10-11(16)8-14(13(10,2)3)6-7-18-12(14)17/h10H,4-8H2,1-3H3/t10?,14-/m1/s1
InChIKeySMSUDEVOFTXETG-LNUXAPHWSA-N
MW252.31 g/mol
LogP1.90
Rot. Bonds3

About (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione

(5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione (PubChem CID 23425007) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione.

Molecular Properties

Compound Name(5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione
PubChem CID23425007
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione
SMILESCC(=O)CCC1C(=O)C[C@@]2(CCOC2=O)C1(C)C
InChIInChI=1S/C14H20O4/c1-9(15)4-5-10-11(16)8-14(13(10,2)3)6-7-18-12(14)17/h10H,4-8H2,1-3H3/t10?,14-/m1/s1
InChIKeySMSUDEVOFTXETG-LNUXAPHWSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione?
The IUPAC name of (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione (CID 23425007) is (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione.
What is the SMILES notation for (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione?
The canonical SMILES for (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione is CC(=O)CCC1C(=O)C[C@@]2(CCOC2=O)C1(C)C.
What is the InChIKey of (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione?
The InChIKey is SMSUDEVOFTXETG-LNUXAPHWSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(15)4-5-10-11(16)8-14(13(10,2)3)6-7-18-12(14)17/h10H,4-8H2,1-3H3/t10?,14-/m1/s1.
What are the key properties of (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione?
(5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione has a molecular weight of 252.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione is sourced from PubChem (CID 23425007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).