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

C12H14N2O6S — CID 15060361

IUPACmethyl 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
SMILESCOC(=O)CS[C@@H]1[C@@H]2Oc3nc(=O)ccn3[C@@H]2O[C@@H]1CO
InChIInChI=1S/C12H14N2O6S/c1-18-8(17)5-21-10-6(4-15)19-11-9(10)20-12-13-7(16)2-3-14(11)12/h2-3,6,9-11,15H,4-5H2,1H3/t6-,9+,10+,11-/m1/s1
InChIKeyHMRUMXRAKMOVPJ-LUGRLLCRSA-N
MW314.32 g/mol
LogP-0.83
Rot. Bonds4

About 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

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 (PubChem CID 15060361) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID15060361
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Namemethyl 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
SMILESCOC(=O)CS[C@@H]1[C@@H]2Oc3nc(=O)ccn3[C@@H]2O[C@@H]1CO
InChIInChI=1S/C12H14N2O6S/c1-18-8(17)5-21-10-6(4-15)19-11-9(10)20-12-13-7(16)2-3-14(11)12/h2-3,6,9-11,15H,4-5H2,1H3/t6-,9+,10+,11-/m1/s1
InChIKeyHMRUMXRAKMOVPJ-LUGRLLCRSA-N
XLogP-0.83
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
(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)-10-oxo-4-(trimethylsilyloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate
CID 101280467
(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
(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)-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
(1R,9R,10R)-10-(hydroxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 10932713
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,6R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15693464
[(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] nonanoate
CID 90677705
[(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] dodecanoate
CID 90677711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CS[C@@H]1[C@@H]2Oc3nc(=O)ccn3[C@@H]2O[C@@H]1CO.
What is the InChIKey of 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?
The InChIKey is HMRUMXRAKMOVPJ-LUGRLLCRSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-18-8(17)5-21-10-6(4-15)19-11-9(10)20-12-13-7(16)2-3-14(11)12/h2-3,6,9-11,15H,4-5H2,1H3/t6-,9+,10+,11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 314.32 g/mol, XLogP of -0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15060361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).