(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C17H28O7 — CID 44517378

IUPAC(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1CCCCO1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H28O7/c1-16(2)21-12-10(9-19-11-7-5-6-8-18-11)20-15-14(13(12)22-16)23-17(3,4)24-15/h10-15H,5-9H2,1-4H3/t10-,11?,12+,13+,14-,15-/m1/s1
InChIKeyLGCBXXKHNLORHG-BQZYLUNBSA-N
MW344.40 g/mol
LogP1.93
Rot. Bonds3

About (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 44517378) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID44517378
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1CCCCO1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H28O7/c1-16(2)21-12-10(9-19-11-7-5-6-8-18-11)20-15-14(13(12)22-16)23-17(3,4)24-15/h10-15H,5-9H2,1-4H3/t10-,11?,12+,13+,14-,15-/m1/s1
InChIKeyLGCBXXKHNLORHG-BQZYLUNBSA-N
XLogP1.93
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 44517378) is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC1CCCCO1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is LGCBXXKHNLORHG-BQZYLUNBSA-N. The full InChI is InChI=1S/C17H28O7/c1-16(2)21-12-10(9-19-11-7-5-6-8-18-11)20-15-14(13(12)22-16)23-17(3,4)24-15/h10-15H,5-9H2,1-4H3/t10-,11?,12+,13+,14-,15-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 344.40 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(oxan-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 44517378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).