(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one

C8H11NO6S — CID 160655162

IUPAC(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one
SMILESC=S1(=O)O[C@@H]2[C@H](O1)[C@@H](O)CN1C(=O)OC[C@H]21
InChIInChI=1S/C8H11NO6S/c1-16(12)14-6-4-3-13-8(11)9(4)2-5(10)7(6)15-16/h4-7,10H,1-3H2/t4-,5+,6+,7-,16?/m1/s1
InChIKeyFMVGEBPEFISTAP-HFTUXSHUSA-N
MW249.24 g/mol
LogP-1.49
Rot. Bonds

About (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one

(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one (PubChem CID 160655162) has the molecular formula C8H11NO6S and a molecular weight of 249.24 g/mol. Its IUPAC name is (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one
PubChem CID160655162
Molecular FormulaC8H11NO6S
Molecular Weight249.24 g/mol
Exact Mass249.03
IUPAC Name(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one
SMILESC=S1(=O)O[C@@H]2[C@H](O1)[C@@H](O)CN1C(=O)OC[C@H]21
InChIInChI=1S/C8H11NO6S/c1-16(12)14-6-4-3-13-8(11)9(4)2-5(10)7(6)15-16/h4-7,10H,1-3H2/t4-,5+,6+,7-,16?/m1/s1
InChIKeyFMVGEBPEFISTAP-HFTUXSHUSA-N
XLogP-1.49
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate
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11-benzyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one
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CID 177041971
methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
CID 101242071
(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
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7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
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(7R,8S,10bS)-7,8-dihydroxy-1,5,6,7,8,9,10,10b-octahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 11107022

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one?
The IUPAC name of (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one (CID 160655162) is (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one.
What is the SMILES notation for (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one?
The canonical SMILES for (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one is C=S1(=O)O[C@@H]2[C@H](O1)[C@@H](O)CN1C(=O)OC[C@H]21.
What is the InChIKey of (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one?
The InChIKey is FMVGEBPEFISTAP-HFTUXSHUSA-N. The full InChI is InChI=1S/C8H11NO6S/c1-16(12)14-6-4-3-13-8(11)9(4)2-5(10)7(6)15-16/h4-7,10H,1-3H2/t4-,5+,6+,7-,16?/m1/s1.
What are the key properties of (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one?
(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one has a molecular weight of 249.24 g/mol, XLogP of -1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one is sourced from PubChem (CID 160655162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).