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

C24H27NO5 — CID 101221979

IUPAC(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESO=C1OC[C@@H]2ON3[C@@H](CC[C@H]3[C@@H](COCc3ccccc3)OCc3ccccc3)[C@H]12
InChIInChI=1S/C24H27NO5/c26-24-23-20-12-11-19(25(20)30-22(23)16-29-24)21(28-14-18-9-5-2-6-10-18)15-27-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/t19-,20-,21+,22-,23-/m0/s1
InChIKeyFUMGFQVFCQZEMP-HPAIXVDQSA-N
MW409.48 g/mol
LogP3.11
Rot. Bonds8

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

(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (PubChem CID 101221979) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.

Molecular Properties

Compound Name(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
PubChem CID101221979
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESO=C1OC[C@@H]2ON3[C@@H](CC[C@H]3[C@@H](COCc3ccccc3)OCc3ccccc3)[C@H]12
InChIInChI=1S/C24H27NO5/c26-24-23-20-12-11-19(25(20)30-22(23)16-29-24)21(28-14-18-9-5-2-6-10-18)15-27-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/t19-,20-,21+,22-,23-/m0/s1
InChIKeyFUMGFQVFCQZEMP-HPAIXVDQSA-N
XLogP3.11
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S,3aS,6aS)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696555
(3S,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696556
(3R,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696557
(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924166
(3R,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924660
Armjdzdnbarsfd-qzwwfdlisa-
CID 21728598
(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 10334352
(3R,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 10871511
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
(3S,3aR,6aR)-2-benzyl-3-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 11035177
(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
methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate
CID 11167246

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The IUPAC name of (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) is (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.
What is the SMILES notation for (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The canonical SMILES for (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is O=C1OC[C@@H]2ON3[C@@H](CC[C@H]3[C@@H](COCc3ccccc3)OCc3ccccc3)[C@H]12.
What is the InChIKey of (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The InChIKey is FUMGFQVFCQZEMP-HPAIXVDQSA-N. The full InChI is InChI=1S/C24H27NO5/c26-24-23-20-12-11-19(25(20)30-22(23)16-29-24)21(28-14-18-9-5-2-6-10-18)15-27-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/t19-,20-,21+,22-,23-/m0/s1.
What are the key properties of (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one has a molecular weight of 409.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is sourced from PubChem (CID 101221979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).