(1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione

C14H18O4 — CID 11054062

IUPAC(1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione
SMILESCC1(C)CC[C@@H]2OC(=O)[C@@H]3C(=O)CC(=O)[C@@H]1[C@@]32C
InChIInChI=1S/C14H18O4/c1-13(2)5-4-9-14(3)10(12(17)18-9)7(15)6-8(16)11(13)14/h9-11H,4-6H2,1-3H3/t9-,10-,11-,14+/m0/s1
InChIKeyYZXOHPFZOVFJGF-AYGWYOGXSA-N
MW250.29 g/mol
LogP1.51
Rot. Bonds

About (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione

(1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione (PubChem CID 11054062) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione.

Molecular Properties

Compound Name(1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione
PubChem CID11054062
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione
SMILESCC1(C)CC[C@@H]2OC(=O)[C@@H]3C(=O)CC(=O)[C@@H]1[C@@]32C
InChIInChI=1S/C14H18O4/c1-13(2)5-4-9-14(3)10(12(17)18-9)7(15)6-8(16)11(13)14/h9-11H,4-6H2,1-3H3/t9-,10-,11-,14+/m0/s1
InChIKeyYZXOHPFZOVFJGF-AYGWYOGXSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione?
The IUPAC name of (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione (CID 11054062) is (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione.
What is the SMILES notation for (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione?
The canonical SMILES for (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione is CC1(C)CC[C@@H]2OC(=O)[C@@H]3C(=O)CC(=O)[C@@H]1[C@@]32C.
What is the InChIKey of (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione?
The InChIKey is YZXOHPFZOVFJGF-AYGWYOGXSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2)5-4-9-14(3)10(12(17)18-9)7(15)6-8(16)11(13)14/h9-11H,4-6H2,1-3H3/t9-,10-,11-,14+/m0/s1.
What are the key properties of (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione?
(1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione has a molecular weight of 250.29 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione is sourced from PubChem (CID 11054062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).