(2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

C24H24N2O5 — CID 11430085

IUPAC(2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESCc1cn2c(nc1=O)O[C@H]1[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]12
InChIInChI=1S/C24H24N2O5/c1-16-12-26-23-21(31-24(26)25-22(16)27)20(29-14-18-10-6-3-7-11-18)19(30-23)15-28-13-17-8-4-2-5-9-17/h2-12,19-21,23H,13-15H2,1H3/t19-,20+,21+,23-/m1/s1
InChIKeyXNZZURRVERGOJX-BESBDSHLSA-N
MW420.47 g/mol
LogP3.01
Rot. Bonds7

About (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

(2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (PubChem CID 11430085) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.

Molecular Properties

Compound Name(2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
PubChem CID11430085
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name(2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESCc1cn2c(nc1=O)O[C@H]1[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]12
InChIInChI=1S/C24H24N2O5/c1-16-12-26-23-21(31-24(26)25-22(16)27)20(29-14-18-10-6-3-7-11-18)19(30-23)15-28-13-17-8-4-2-5-9-17/h2-12,19-21,23H,13-15H2,1H3/t19-,20+,21+,23-/m1/s1
InChIKeyXNZZURRVERGOJX-BESBDSHLSA-N
XLogP3.01
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one with MolForge

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Related Compounds

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CID 10870248
(2R,4S,6S)-11-methyl-4-(phenylmethoxymethyl)-7-oxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 101226003
[(2R,4R,5R,6S)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] benzoate
CID 23240504
(2R,4R,5S,6S)-11-ethyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-7-oxa-3-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15451680
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate
CID 10985016
(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 134832463
4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175943263
(5S)-5-propan-2-yl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1,3-oxazolidine-2,4-dione
CID 11802551
(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane
CID 10577393
1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]imidazole
CID 11261834
(1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 23240509

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The IUPAC name of (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (CID 11430085) is (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.
What is the SMILES notation for (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The canonical SMILES for (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is Cc1cn2c(nc1=O)O[C@H]1[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]12.
What is the InChIKey of (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The InChIKey is XNZZURRVERGOJX-BESBDSHLSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-16-12-26-23-21(31-24(26)25-22(16)27)20(29-14-18-10-6-3-7-11-18)19(30-23)15-28-13-17-8-4-2-5-9-17/h2-12,19-21,23H,13-15H2,1H3/t19-,20+,21+,23-/m1/s1.
What are the key properties of (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
(2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one has a molecular weight of 420.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-11-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is sourced from PubChem (CID 11430085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).