(1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane

C30H33NO5 — CID 10624835

IUPAC(1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane
SMILESCN1O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3OC[C@@H]1[C@H]32
InChIInChI=1S/C30H33NO5/c1-31-24-20-35-26-25(24)27(36-31)29(33-18-22-13-7-3-8-14-22)30(34-19-23-15-9-4-10-16-23)28(26)32-17-21-11-5-2-6-12-21/h2-16,24-30H,17-20H2,1H3/t24-,25-,26+,27-,28-,29+,30+/m1/s1
InChIKeyOXHKORCAOZFPSU-UCZZSGILSA-N
MW487.60 g/mol
LogP4.39
Rot. Bonds9

About (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane

(1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane (PubChem CID 10624835) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane.

Molecular Properties

Compound Name(1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane
PubChem CID10624835
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name(1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane
SMILESCN1O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3OC[C@@H]1[C@H]32
InChIInChI=1S/C30H33NO5/c1-31-24-20-35-26-25(24)27(36-31)29(33-18-22-13-7-3-8-14-22)30(34-19-23-15-9-4-10-16-23)28(26)32-17-21-11-5-2-6-12-21/h2-16,24-30H,17-20H2,1H3/t24-,25-,26+,27-,28-,29+,30+/m1/s1
InChIKeyOXHKORCAOZFPSU-UCZZSGILSA-N
XLogP4.39
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane with MolForge

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Related Compounds

(1R,2R,3S,8R,10R,11R,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10579013
(1R,2R,3S,8R,10R,11S,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10626933
(1R,2R,3R,4S,5S,8R)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013335
(1S,2R,3S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013378
(1S,2S,3S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013550
2-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol
CID 71762630
(2S)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]propan-2-ol
CID 71763055
(1R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]ethanol
CID 71763057
(3aS,4R,5S,6S,7R,7aS)-1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 15704896
1-methyl-4,5,6,7-tetrakis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 19918453
1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazole
CID 19918456
1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol
CID 19918462

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane?
The IUPAC name of (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane (CID 10624835) is (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane.
What is the SMILES notation for (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane?
The canonical SMILES for (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane is CN1O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3OC[C@@H]1[C@H]32.
What is the InChIKey of (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane?
The InChIKey is OXHKORCAOZFPSU-UCZZSGILSA-N. The full InChI is InChI=1S/C30H33NO5/c1-31-24-20-35-26-25(24)27(36-31)29(33-18-22-13-7-3-8-14-22)30(34-19-23-15-9-4-10-16-23)28(26)32-17-21-11-5-2-6-12-21/h2-16,24-30H,17-20H2,1H3/t24-,25-,26+,27-,28-,29+,30+/m1/s1.
What are the key properties of (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane?
(1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane has a molecular weight of 487.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,8R,9S,10R,11R)-3-methyl-8,9,10-tris(phenylmethoxy)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane is sourced from PubChem (CID 10624835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).