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

C9H12F2O5 — CID 23235836

IUPAC(1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol
SMILESCC1(C)O[C@@H]2O[C@H]3[C@H](OC(F)(F)[C@H]3O)[C@@H]2O1
InChIInChI=1S/C9H12F2O5/c1-8(2)14-5-3-4(13-7(5)16-8)6(12)9(10,11)15-3/h3-7,12H,1-2H3/t3-,4-,5-,6-,7-/m0/s1
InChIKeyNJNMALPWAGGVSX-RRNSMKEASA-N
MW238.19 g/mol
LogP0.22
Rot. Bonds

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

(1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol (PubChem CID 23235836) has the molecular formula C9H12F2O5 and a molecular weight of 238.19 g/mol. Its IUPAC name is (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol.

Molecular Properties

Compound Name(1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol
PubChem CID23235836
Molecular FormulaC9H12F2O5
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name(1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol
SMILESCC1(C)O[C@@H]2O[C@H]3[C@H](OC(F)(F)[C@H]3O)[C@@H]2O1
InChIInChI=1S/C9H12F2O5/c1-8(2)14-5-3-4(13-7(5)16-8)6(12)9(10,11)15-3/h3-7,12H,1-2H3/t3-,4-,5-,6-,7-/m0/s1
InChIKeyNJNMALPWAGGVSX-RRNSMKEASA-N
XLogP0.22
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol with MolForge

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Related Compounds

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine
CID 134275052
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 101334742
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 42578994
(1R,2R,6R,8S,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11229657
(9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 45039605
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol?
The IUPAC name of (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol (CID 23235836) is (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol.
What is the SMILES notation for (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol?
The canonical SMILES for (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol is CC1(C)O[C@@H]2O[C@H]3[C@H](OC(F)(F)[C@H]3O)[C@@H]2O1.
What is the InChIKey of (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol?
The InChIKey is NJNMALPWAGGVSX-RRNSMKEASA-N. The full InChI is InChI=1S/C9H12F2O5/c1-8(2)14-5-3-4(13-7(5)16-8)6(12)9(10,11)15-3/h3-7,12H,1-2H3/t3-,4-,5-,6-,7-/m0/s1.
What are the key properties of (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol?
(1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol has a molecular weight of 238.19 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol is sourced from PubChem (CID 23235836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).