[(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate

C14H20N2O6Si — CID 101280467

IUPAC[(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2Oc3nc(=O)ccn3[C@@H]2O[C@@H]1CO[Si](C)(C)C
InChIInChI=1S/C14H20N2O6Si/c1-8(17)20-11-9(7-19-23(2,3)4)21-13-12(11)22-14-15-10(18)5-6-16(13)14/h5-6,9,11-13H,7H2,1-4H3/t9-,11-,12+,13-/m1/s1
InChIKeyLIZXEPAUETVZLT-FOUMNBMASA-N
MW340.41 g/mol
LogP0.68
Rot. Bonds4

About [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate

[(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate (PubChem CID 101280467) has the molecular formula C14H20N2O6Si and a molecular weight of 340.41 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate
PubChem CID101280467
Molecular FormulaC14H20N2O6Si
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name[(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2Oc3nc(=O)ccn3[C@@H]2O[C@@H]1CO[Si](C)(C)C
InChIInChI=1S/C14H20N2O6Si/c1-8(17)20-11-9(7-19-23(2,3)4)21-13-12(11)22-14-15-10(18)5-6-16(13)14/h5-6,9,11-13H,7H2,1-4H3/t9-,11-,12+,13-/m1/s1
InChIKeyLIZXEPAUETVZLT-FOUMNBMASA-N
XLogP0.68
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl acetate
CID 58834051
(10-oxo-5-trimethylsilyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl 2,2-dimethylpropanoate
CID 617362
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate
CID 90677759
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate;hydrochloride
CID 90677692
(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl 2,2-dimethylpropanoate
CID 545912
(2S,4S)-4-ethyl-5-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 59891164
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate
CID 90677761
methyl 2-[[(2R,4R,5S,6R)-4-(hydroxymethyl)-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl]sulfanyl]acetate
CID 15060361
(2R,4R,5R,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 10010701
5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 618321
(2S,4S,5S,6R)-5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 102248388
[(2R,4R,5R,6S)-10-imino-5-octadecanoyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl octadecanoate
CID 90677753

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate?
The IUPAC name of [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate (CID 101280467) is [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate.
What is the SMILES notation for [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate?
The canonical SMILES for [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate is CC(=O)O[C@H]1[C@@H]2Oc3nc(=O)ccn3[C@@H]2O[C@@H]1CO[Si](C)(C)C.
What is the InChIKey of [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate?
The InChIKey is LIZXEPAUETVZLT-FOUMNBMASA-N. The full InChI is InChI=1S/C14H20N2O6Si/c1-8(17)20-11-9(7-19-23(2,3)4)21-13-12(11)22-14-15-10(18)5-6-16(13)14/h5-6,9,11-13H,7H2,1-4H3/t9-,11-,12+,13-/m1/s1.
What are the key properties of [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate?
[(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate has a molecular weight of 340.41 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate is sourced from PubChem (CID 101280467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).