(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one

C13H18O5 — CID 10858009

IUPAC(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3C(=O)C=C[C@@H]2O1
InChIInChI=1S/C13H18O5/c1-12(2)15-8-6-5-7(14)9-11(10(8)17-12)18-13(3,4)16-9/h5-6,8-11H,1-4H3/t8-,9+,10-,11-/m0/s1
InChIKeyJJISMLIHVKKEPT-VLEAKVRGSA-N
MW254.28 g/mol
LogP1.17
Rot. Bonds

About (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one

(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one (PubChem CID 10858009) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one.

Molecular Properties

Compound Name(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
PubChem CID10858009
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
SMILESCC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3C(=O)C=C[C@@H]2O1
InChIInChI=1S/C13H18O5/c1-12(2)15-8-6-5-7(14)9-11(10(8)17-12)18-13(3,4)16-9/h5-6,8-11H,1-4H3/t8-,9+,10-,11-/m0/s1
InChIKeyJJISMLIHVKKEPT-VLEAKVRGSA-N
XLogP1.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one?
The IUPAC name of (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one (CID 10858009) is (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one.
What is the SMILES notation for (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one?
The canonical SMILES for (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one is CC1(C)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3C(=O)C=C[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one?
The InChIKey is JJISMLIHVKKEPT-VLEAKVRGSA-N. The full InChI is InChI=1S/C13H18O5/c1-12(2)15-8-6-5-7(14)9-11(10(8)17-12)18-13(3,4)16-9/h5-6,8-11H,1-4H3/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one?
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one has a molecular weight of 254.28 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one is sourced from PubChem (CID 10858009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).