(1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

C10H14O3 — CID 11458052

IUPAC(1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C10H14O3/c1-9(2)6-4-5-10(9,3)8(12)13-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1
InChIKeyVFZDNKRDYPTSTP-LDWIPMOCSA-N
MW182.22 g/mol
LogP1.51
Rot. Bonds

About (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

(1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 11458052) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID11458052
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C10H14O3/c1-9(2)6-4-5-10(9,3)8(12)13-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1
InChIKeyVFZDNKRDYPTSTP-LDWIPMOCSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (CID 11458052) is (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)OC2=O.
What is the InChIKey of (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is VFZDNKRDYPTSTP-LDWIPMOCSA-N. The full InChI is InChI=1S/C10H14O3/c1-9(2)6-4-5-10(9,3)8(12)13-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1.
What are the key properties of (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 182.22 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 11458052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).