(2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol

C28H37NO7 — CID 53355406

IUPAC(2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H]([C@H](O)CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H37NO7/c1-27(2)33-23-22(32-26-25(24(23)34-27)35-28(3,4)36-26)21(20(31)17-30)29(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,20-26,30-31H,15-17H2,1-4H3/t20-,21-,22-,23+,24+,25-,26-/m1/s1
InChIKeyCCVOYEYFZFEIPC-NHQGBICISA-N
MW499.60 g/mol
LogP2.81
Rot. Bonds8

About (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol

(2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol (PubChem CID 53355406) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol
PubChem CID53355406
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name(2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H]([C@H](O)CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H37NO7/c1-27(2)33-23-22(32-26-25(24(23)34-27)35-28(3,4)36-26)21(20(31)17-30)29(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,20-26,30-31H,15-17H2,1-4H3/t20-,21-,22-,23+,24+,25-,26-/m1/s1
InChIKeyCCVOYEYFZFEIPC-NHQGBICISA-N
XLogP2.81
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol?
The IUPAC name of (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol (CID 53355406) is (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol?
The canonical SMILES for (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H]([C@H](O)CO)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol?
The InChIKey is CCVOYEYFZFEIPC-NHQGBICISA-N. The full InChI is InChI=1S/C28H37NO7/c1-27(2)33-23-22(32-26-25(24(23)34-27)35-28(3,4)36-26)21(20(31)17-30)29(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,20-26,30-31H,15-17H2,1-4H3/t20-,21-,22-,23+,24+,25-,26-/m1/s1.
What are the key properties of (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol?
(2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol has a molecular weight of 499.60 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(dibenzylamino)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propane-1,2-diol is sourced from PubChem (CID 53355406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).