(3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione

C14H22O3 — CID 91112711

IUPAC(3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione
SMILESCC(C)[C@@H]1CC=CC[C@@H](C(C)C)C(=O)OC1=O
InChIInChI=1S/C14H22O3/c1-9(2)11-7-5-6-8-12(10(3)4)14(16)17-13(11)15/h5-6,9-12H,7-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyCAEBIQMUSOOHOI-RYUDHWBXSA-N
MW238.33 g/mol
LogP2.95
Rot. Bonds2

About (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione

(3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione (PubChem CID 91112711) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione.

Molecular Properties

Compound Name(3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione
PubChem CID91112711
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione
SMILESCC(C)[C@@H]1CC=CC[C@@H](C(C)C)C(=O)OC1=O
InChIInChI=1S/C14H22O3/c1-9(2)11-7-5-6-8-12(10(3)4)14(16)17-13(11)15/h5-6,9-12H,7-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyCAEBIQMUSOOHOI-RYUDHWBXSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione?
The IUPAC name of (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione (CID 91112711) is (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione.
What is the SMILES notation for (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione?
The canonical SMILES for (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione is CC(C)[C@@H]1CC=CC[C@@H](C(C)C)C(=O)OC1=O.
What is the InChIKey of (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione?
The InChIKey is CAEBIQMUSOOHOI-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)11-7-5-6-8-12(10(3)4)14(16)17-13(11)15/h5-6,9-12H,7-8H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione?
(3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione has a molecular weight of 238.33 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione is sourced from PubChem (CID 91112711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).