1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol

C20H35NO7 — CID 516658

IUPAC1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCC1(C)O[C@H]2OC(COCC(O)CN3CCCCC3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C20H35NO7/c1-19(2)25-15-14(12-23-11-13(22)10-21-8-6-5-7-9-21)24-18-17(16(15)26-19)27-20(3,4)28-18/h13-18,22H,5-12H2,1-4H3/t13?,14?,15-,16-,17+,18+/m0/s1
InChIKeyAYWDOYKMNDHEOV-DGMLVCQYSA-N
MW401.50 g/mol
LogP1.25
Rot. Bonds6

About 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol

1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol (PubChem CID 516658) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
PubChem CID516658
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Name1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCC1(C)O[C@H]2OC(COCC(O)CN3CCCCC3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C20H35NO7/c1-19(2)25-15-14(12-23-11-13(22)10-21-8-6-5-7-9-21)24-18-17(16(15)26-19)27-20(3,4)28-18/h13-18,22H,5-12H2,1-4H3/t13?,14?,15-,16-,17+,18+/m0/s1
InChIKeyAYWDOYKMNDHEOV-DGMLVCQYSA-N
XLogP1.25
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The IUPAC name of 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol (CID 516658) is 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol.
What is the SMILES notation for 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The canonical SMILES for 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol is CC1(C)O[C@H]2OC(COCC(O)CN3CCCCC3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The InChIKey is AYWDOYKMNDHEOV-DGMLVCQYSA-N. The full InChI is InChI=1S/C20H35NO7/c1-19(2)25-15-14(12-23-11-13(22)10-21-8-6-5-7-9-21)24-18-17(16(15)26-19)27-20(3,4)28-18/h13-18,22H,5-12H2,1-4H3/t13?,14?,15-,16-,17+,18+/m0/s1.
What are the key properties of 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol has a molecular weight of 401.50 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol is sourced from PubChem (CID 516658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).