(4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one

C23H25NO5 — CID 11014743

IUPAC(4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one
SMILESO=C1OC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3O[C@H]3CCN12
InChIInChI=1S/C23H25NO5/c25-23-24-12-11-19-21(29-19)22(27-14-17-9-5-2-6-10-17)20(18(24)15-28-23)26-13-16-7-3-1-4-8-16/h1-10,18-22H,11-15H2/t18-,19+,20-,21+,22+/m1/s1
InChIKeyCKGULISRIRWLNN-TWGBQZSLSA-N
MW395.45 g/mol
LogP3.15
Rot. Bonds6

About (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one

(4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one (PubChem CID 11014743) has the molecular formula C23H25NO5 and a molecular weight of 395.45 g/mol. Its IUPAC name is (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one.

Molecular Properties

Compound Name(4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one
PubChem CID11014743
Molecular FormulaC23H25NO5
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Name(4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one
SMILESO=C1OC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3O[C@H]3CCN12
InChIInChI=1S/C23H25NO5/c25-23-24-12-11-19-21(29-19)22(27-14-17-9-5-2-6-10-17)20(18(24)15-28-23)26-13-16-7-3-1-4-8-16/h1-10,18-22H,11-15H2/t18-,19+,20-,21+,22+/m1/s1
InChIKeyCKGULISRIRWLNN-TWGBQZSLSA-N
XLogP3.15
TPSA60.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 11953327
(2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
CID 23730409
(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile
CID 56927013
6,7-Dibenzyloxy-3-oxo-tetrahydro-pyrrolo[1,2-c]oxaza-5-carbonitrile
CID 56927015
(1R,6R,7S,8S,8aS)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 102144018
benzyl (2S,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 134841307
(1R,6R,7S,8S)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 134846139
(4R)-4-[(1R,2R)-1,2-bis(phenylmethoxy)but-3-enyl]-3-but-3-enyl-1,3-oxazolidin-2-one
CID 134847065
benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
CID 134847757
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate
CID 134849462
ethyl (4R)-4-phenyl-2-[(2R,3R)-3-phenyloxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 134907680

Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one?
The IUPAC name of (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one (CID 11014743) is (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one.
What is the SMILES notation for (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one?
The canonical SMILES for (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one is O=C1OC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3O[C@H]3CCN12.
What is the InChIKey of (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one?
The InChIKey is CKGULISRIRWLNN-TWGBQZSLSA-N. The full InChI is InChI=1S/C23H25NO5/c25-23-24-12-11-19-21(29-19)22(27-14-17-9-5-2-6-10-17)20(18(24)15-28-23)26-13-16-7-3-1-4-8-16/h1-10,18-22H,11-15H2/t18-,19+,20-,21+,22+/m1/s1.
What are the key properties of (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one?
(4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one has a molecular weight of 395.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one is sourced from PubChem (CID 11014743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).