(1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

C30H31NO6 — CID 11081635

IUPAC(1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESO=C1OC[C@H]2ON3[C@H]([C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3COCc3ccccc3)[C@@H]12
InChIInChI=1S/C30H31NO6/c32-30-26-25(20-36-30)37-31-24(19-33-16-21-10-4-1-5-11-21)28(34-17-22-12-6-2-7-13-22)29(27(26)31)35-18-23-14-8-3-9-15-23/h1-15,24-29H,16-20H2/t24-,25-,26+,27+,28-,29+/m1/s1
InChIKeyGGMULYOLBVHTDN-LQZPZKLRSA-N
MW501.58 g/mol
LogP3.91
Rot. Bonds10

About (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

(1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (PubChem CID 11081635) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.

Molecular Properties

Compound Name(1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
PubChem CID11081635
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESO=C1OC[C@H]2ON3[C@H]([C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3COCc3ccccc3)[C@@H]12
InChIInChI=1S/C30H31NO6/c32-30-26-25(20-36-30)37-31-24(19-33-16-21-10-4-1-5-11-21)28(34-17-22-12-6-2-7-13-22)29(27(26)31)35-18-23-14-8-3-9-15-23/h1-15,24-29H,16-20H2/t24-,25-,26+,27+,28-,29+/m1/s1
InChIKeyGGMULYOLBVHTDN-LQZPZKLRSA-N
XLogP3.91
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one with MolForge

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Related Compounds

(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101221979
Methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
methyl (2S,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018493
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 139037289
methyl (1S,2R,5R,6R,7R,8R)-2-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 49843861
[(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]ethyl] acetate
CID 71763056
(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 10334352
dimethyl (2S,3R,3aS,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 10951870
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate
CID 53342016
methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate
CID 53342018

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The IUPAC name of (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (CID 11081635) is (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.
What is the SMILES notation for (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The canonical SMILES for (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is O=C1OC[C@H]2ON3[C@H]([C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3COCc3ccccc3)[C@@H]12.
What is the InChIKey of (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The InChIKey is GGMULYOLBVHTDN-LQZPZKLRSA-N. The full InChI is InChI=1S/C30H31NO6/c32-30-26-25(20-36-30)37-31-24(19-33-16-21-10-4-1-5-11-21)28(34-17-22-12-6-2-7-13-22)29(27(26)31)35-18-23-14-8-3-9-15-23/h1-15,24-29H,16-20H2/t24-,25-,26+,27+,28-,29+/m1/s1.
What are the key properties of (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
(1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one has a molecular weight of 501.58 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is sourced from PubChem (CID 11081635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).