1-(benzylamino)-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

C22H33NO7 — CID 516652

IUPAC1-(benzylamino)-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)CNCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C22H33NO7/c1-21(2)27-17-16(26-20-19(18(17)28-21)29-22(3,4)30-20)13-25-12-15(24)11-23-10-14-8-6-5-7-9-14/h5-9,15-20,23-24H,10-13H2,1-4H3/t15?,16?,17-,18-,19+,20+/m0/s1
InChIKeyNTLCCVYGPOYMEB-JGECRLCUSA-N
MW423.51 g/mol
LogP1.55
Rot. Bonds8

About 1-(benzylamino)-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-(benzylamino)-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 516652) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-(benzylamino)-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-(benzylamino)-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 CID516652
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name1-(benzylamino)-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)CNCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C22H33NO7/c1-21(2)27-17-16(26-20-19(18(17)28-21)29-22(3,4)30-20)13-25-12-15(24)11-23-10-14-8-6-5-7-9-14/h5-9,15-20,23-24H,10-13H2,1-4H3/t15?,16?,17-,18-,19+,20+/m0/s1
InChIKeyNTLCCVYGPOYMEB-JGECRLCUSA-N
XLogP1.55
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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 516652) is 1-(benzylamino)-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-(benzylamino)-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-(benzylamino)-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)CNCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of 1-(benzylamino)-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 NTLCCVYGPOYMEB-JGECRLCUSA-N. The full InChI is InChI=1S/C22H33NO7/c1-21(2)27-17-16(26-20-19(18(17)28-21)29-22(3,4)30-20)13-25-12-15(24)11-23-10-14-8-6-5-7-9-14/h5-9,15-20,23-24H,10-13H2,1-4H3/t15?,16?,17-,18-,19+,20+/m0/s1.
What are the key properties of 1-(benzylamino)-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-(benzylamino)-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 423.51 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-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 516652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).