(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

C35H43NO6 — CID 10579013

IUPAC(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
SMILESCC(C)(C)O[C@H]1CCN2O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3[C@H]12
InChIInChI=1S/C35H43NO6/c1-35(2,3)41-28-19-20-36-31(28)30-33(39-23-27-17-11-6-12-18-27)32(38-22-26-15-9-5-10-16-26)29(40-34(30)42-36)24-37-21-25-13-7-4-8-14-25/h4-18,28-34H,19-24H2,1-3H3/t28-,29+,30+,31-,32-,33+,34+/m0/s1
InChIKeyCYGJMWDKBZGBJC-VVIZVJBBSA-N
MW573.73 g/mol
LogP5.92
Rot. Bonds11

About (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

(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 (PubChem CID 10579013) has the molecular formula C35H43NO6 and a molecular weight of 573.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10579013
Molecular FormulaC35H43NO6
Molecular Weight573.73 g/mol
Exact Mass573.31
IUPAC Name(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
SMILESCC(C)(C)O[C@H]1CCN2O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3[C@H]12
InChIInChI=1S/C35H43NO6/c1-35(2,3)41-28-19-20-36-31(28)30-33(39-23-27-17-11-6-12-18-27)32(38-22-26-15-9-5-10-16-26)29(40-34(30)42-36)24-37-21-25-13-7-4-8-14-25/h4-18,28-34H,19-24H2,1-3H3/t28-,29+,30+,31-,32-,33+,34+/m0/s1
InChIKeyCYGJMWDKBZGBJC-VVIZVJBBSA-N
XLogP5.92
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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CID 10624835
(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
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(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
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[4,5-Bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
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[4,5-Bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)O[C@H]1CCN2O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3[C@H]12.
What is the InChIKey of (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?
The InChIKey is CYGJMWDKBZGBJC-VVIZVJBBSA-N. The full InChI is InChI=1S/C35H43NO6/c1-35(2,3)41-28-19-20-36-31(28)30-33(39-23-27-17-11-6-12-18-27)32(38-22-26-15-9-5-10-16-26)29(40-34(30)42-36)24-37-21-25-13-7-4-8-14-25/h4-18,28-34H,19-24H2,1-3H3/t28-,29+,30+,31-,32-,33+,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.73 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10579013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).