(1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one

C12H18O4 — CID 11806373

IUPAC(1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one
SMILESC[C@]12C[C@H]3OC(=O)CC[C@@H]3O[C@@H]1CCCO2
InChIInChI=1S/C12H18O4/c1-12-7-9-8(4-5-11(13)16-9)15-10(12)3-2-6-14-12/h8-10H,2-7H2,1H3/t8-,9+,10+,12-/m0/s1
InChIKeyHXNDRLDHPHNPAX-XNDJQWLSSA-N
MW226.27 g/mol
LogP1.42
Rot. Bonds

About (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one

(1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one (PubChem CID 11806373) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one.

Molecular Properties

Compound Name(1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one
PubChem CID11806373
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one
SMILESC[C@]12C[C@H]3OC(=O)CC[C@@H]3O[C@@H]1CCCO2
InChIInChI=1S/C12H18O4/c1-12-7-9-8(4-5-11(13)16-9)15-10(12)3-2-6-14-12/h8-10H,2-7H2,1H3/t8-,9+,10+,12-/m0/s1
InChIKeyHXNDRLDHPHNPAX-XNDJQWLSSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one?
The IUPAC name of (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one (CID 11806373) is (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one.
What is the SMILES notation for (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one?
The canonical SMILES for (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one is C[C@]12C[C@H]3OC(=O)CC[C@@H]3O[C@@H]1CCCO2.
What is the InChIKey of (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one?
The InChIKey is HXNDRLDHPHNPAX-XNDJQWLSSA-N. The full InChI is InChI=1S/C12H18O4/c1-12-7-9-8(4-5-11(13)16-9)15-10(12)3-2-6-14-12/h8-10H,2-7H2,1H3/t8-,9+,10+,12-/m0/s1.
What are the key properties of (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one?
(1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one has a molecular weight of 226.27 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one is sourced from PubChem (CID 11806373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).