(1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one

C10H12O4 — CID 11830340

IUPAC(1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C=C[C@H]2C(=O)O1
InChIInChI=1S/C10H12O4/c1-10(2)13-7-5-3-4-6(8(7)14-10)12-9(5)11/h3-8H,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyOYRSIXNMTBQURU-VGRMVHKJSA-N
MW196.20 g/mol
LogP0.62
Rot. Bonds

About (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one

(1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one (PubChem CID 11830340) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one
PubChem CID11830340
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C=C[C@H]2C(=O)O1
InChIInChI=1S/C10H12O4/c1-10(2)13-7-5-3-4-6(8(7)14-10)12-9(5)11/h3-8H,1-2H3/t5-,6+,7+,8-/m1/s1
InChIKeyOYRSIXNMTBQURU-VGRMVHKJSA-N
XLogP0.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The IUPAC name of (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one (CID 11830340) is (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one.
What is the SMILES notation for (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The canonical SMILES for (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C=C[C@H]2C(=O)O1.
What is the InChIKey of (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The InChIKey is OYRSIXNMTBQURU-VGRMVHKJSA-N. The full InChI is InChI=1S/C10H12O4/c1-10(2)13-7-5-3-4-6(8(7)14-10)12-9(5)11/h3-8H,1-2H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one?
(1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one has a molecular weight of 196.20 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.2.2.02,6]undec-10-en-9-one is sourced from PubChem (CID 11830340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).