(1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one

C17H21NO5 — CID 101488735

IUPAC(1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
SMILESO=C1O[C@H](CO)[C@@H]2ON3CCC[C@H](OCc4ccccc4)[C@H]3[C@H]12
InChIInChI=1S/C17H21NO5/c19-9-13-16-14(17(20)22-13)15-12(7-4-8-18(15)23-16)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-16,19H,4,7-10H2/t12-,13+,14-,15-,16-/m0/s1
InChIKeyVMCIYDQPMYJIOQ-QRJUGERDSA-N
MW319.36 g/mol
LogP0.88
Rot. Bonds4

About (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one

(1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one (PubChem CID 101488735) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one.

Molecular Properties

Compound Name(1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
PubChem CID101488735
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
SMILESO=C1O[C@H](CO)[C@@H]2ON3CCC[C@H](OCc4ccccc4)[C@H]3[C@H]12
InChIInChI=1S/C17H21NO5/c19-9-13-16-14(17(20)22-13)15-12(7-4-8-18(15)23-16)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-16,19H,4,7-10H2/t12-,13+,14-,15-,16-/m0/s1
InChIKeyVMCIYDQPMYJIOQ-QRJUGERDSA-N
XLogP0.88
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one with MolForge

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Related Compounds

[(2S,3S)-1-benzyl-3-phenylmethoxypiperidin-2-yl]methanol
CID 122383761
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CID 102308620
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
(5S,6R,7R)-7-(diethoxymethyl)-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308622
[(2R,3S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]methanol
CID 70448323
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
CID 130205013
(1R,6S)-6-phenylmethoxycyclohex-2-en-1-ol
CID 11321665

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one?
The IUPAC name of (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one (CID 101488735) is (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one.
What is the SMILES notation for (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one?
The canonical SMILES for (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one is O=C1O[C@H](CO)[C@@H]2ON3CCC[C@H](OCc4ccccc4)[C@H]3[C@H]12.
What is the InChIKey of (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one?
The InChIKey is VMCIYDQPMYJIOQ-QRJUGERDSA-N. The full InChI is InChI=1S/C17H21NO5/c19-9-13-16-14(17(20)22-13)15-12(7-4-8-18(15)23-16)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-16,19H,4,7-10H2/t12-,13+,14-,15-,16-/m0/s1.
What are the key properties of (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one?
(1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one has a molecular weight of 319.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one is sourced from PubChem (CID 101488735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).