(1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C10H14O5 — CID 58066974

IUPAC(1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC[C@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C10H14O5/c1-4-5-6(12-8(4)11)7-9(13-5)15-10(2,3)14-7/h4-7,9H,1-3H3/t4-,5-,6+,7-,9-/m1/s1
InChIKeyFNPBADGQNFZCFA-XSEHCYKFSA-N
MW214.22 g/mol
LogP0.42
Rot. Bonds

About (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

(1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 58066974) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID58066974
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC[C@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C10H14O5/c1-4-5-6(12-8(4)11)7-9(13-5)15-10(2,3)14-7/h4-7,9H,1-3H3/t4-,5-,6+,7-,9-/m1/s1
InChIKeyFNPBADGQNFZCFA-XSEHCYKFSA-N
XLogP0.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[10-Oxo-4,4-bis(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylbutanoate
CID 58445696
4-Methyl-4-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 68038636
10-(1-Fluoropropan-2-yl)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-4-one
CID 70898641
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate
CID 88874123
Bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate
CID 89023614
(1R,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one
CID 135021802
(1S,2S,6S,8S,11R)-4,4-dimethyl-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecan-13-one
CID 135022022
Tetrahydro-2h-difuro[3,2-b:2',3'-c]furan-5(5ah)-one
CID 135121984
(1S,2R,6R,8R,9R)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 100922564
(1S,2R,6R,8R,9S)-4,4-dimethyl-9-(trifluoromethyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 100922565

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 58066974) is (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is C[C@H]1C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.
What is the InChIKey of (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is FNPBADGQNFZCFA-XSEHCYKFSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-5-6(12-8(4)11)7-9(13-5)15-10(2,3)14-7/h4-7,9H,1-3H3/t4-,5-,6+,7-,9-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 214.22 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9R)-4,4,9-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 58066974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).