(1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one

C12H18O5 — CID 15545582

IUPAC(1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one
SMILESCC1(C)O[C@H]2O[C@@H]3CCC(=O)CO[C@@]3(C)[C@H]2O1
InChIInChI=1S/C12H18O5/c1-11(2)16-9-10(17-11)15-8-5-4-7(13)6-14-12(8,9)3/h8-10H,4-6H2,1-3H3/t8-,9+,10-,12-/m1/s1
InChIKeyJCWDUHSUBWQMKF-DTHBNOIPSA-N
MW242.27 g/mol
LogP1.00
Rot. Bonds

About (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one

(1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one (PubChem CID 15545582) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one.

Molecular Properties

Compound Name(1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one
PubChem CID15545582
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one
SMILESCC1(C)O[C@H]2O[C@@H]3CCC(=O)CO[C@@]3(C)[C@H]2O1
InChIInChI=1S/C12H18O5/c1-11(2)16-9-10(17-11)15-8-5-4-7(13)6-14-12(8,9)3/h8-10H,4-6H2,1-3H3/t8-,9+,10-,12-/m1/s1
InChIKeyJCWDUHSUBWQMKF-DTHBNOIPSA-N
XLogP1.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one?
The IUPAC name of (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one (CID 15545582) is (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one.
What is the SMILES notation for (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one?
The canonical SMILES for (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one is CC1(C)O[C@H]2O[C@@H]3CCC(=O)CO[C@@]3(C)[C@H]2O1.
What is the InChIKey of (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one?
The InChIKey is JCWDUHSUBWQMKF-DTHBNOIPSA-N. The full InChI is InChI=1S/C12H18O5/c1-11(2)16-9-10(17-11)15-8-5-4-7(13)6-14-12(8,9)3/h8-10H,4-6H2,1-3H3/t8-,9+,10-,12-/m1/s1.
What are the key properties of (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one?
(1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one has a molecular weight of 242.27 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one is sourced from PubChem (CID 15545582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).