(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C11H18O5 — CID 2817257

IUPAC(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C11H18O5/c1-10(2)13-6-5-12-9-8(7(6)14-10)15-11(3,4)16-9/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1
InChIKeyPITVFGWVJISGEN-RBXMUDONSA-N
MW230.26 g/mol
LogP1.01
Rot. Bonds

About (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 2817257) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID2817257
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C11H18O5/c1-10(2)13-6-5-12-9-8(7(6)14-10)15-11(3,4)16-9/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1
InChIKeyPITVFGWVJISGEN-RBXMUDONSA-N
XLogP1.01
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 2817257) is (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2OC[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is PITVFGWVJISGEN-RBXMUDONSA-N. The full InChI is InChI=1S/C11H18O5/c1-10(2)13-6-5-12-9-8(7(6)14-10)15-11(3,4)16-9/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 230.26 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 2817257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).