ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

C16H27NO4S — CID 163780098

IUPACethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCCO)C[C@H]2SC3(C)CCO[C@]3(C)N12
InChIInChI=1S/C16H27NO4S/c1-4-20-14(19)13-11(6-5-8-18)10-12-17(13)16(3)15(2,22-12)7-9-21-16/h11-13,18H,4-10H2,1-3H3/t11-,12+,13-,15?,16-/m0/s1
InChIKeyMNWHHGFVISNBFQ-ICRCCGABSA-N
MW329.46 g/mol
LogP1.98
Rot. Bonds5

About ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (PubChem CID 163780098) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.

Molecular Properties

Compound Nameethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
PubChem CID163780098
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Nameethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCCO)C[C@H]2SC3(C)CCO[C@]3(C)N12
InChIInChI=1S/C16H27NO4S/c1-4-20-14(19)13-11(6-5-8-18)10-12-17(13)16(3)15(2,22-12)7-9-21-16/h11-13,18H,4-10H2,1-3H3/t11-,12+,13-,15?,16-/m0/s1
InChIKeyMNWHHGFVISNBFQ-ICRCCGABSA-N
XLogP1.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The IUPAC name of ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (CID 163780098) is ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.
What is the SMILES notation for ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The canonical SMILES for ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is CCOC(=O)[C@@H]1[C@@H](CCCO)C[C@H]2SC3(C)CCO[C@]3(C)N12.
What is the InChIKey of ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The InChIKey is MNWHHGFVISNBFQ-ICRCCGABSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-4-20-14(19)13-11(6-5-8-18)10-12-17(13)16(3)15(2,22-12)7-9-21-16/h11-13,18H,4-10H2,1-3H3/t11-,12+,13-,15?,16-/m0/s1.
What are the key properties of ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate has a molecular weight of 329.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,8R,10S,11S)-10-(3-hydroxypropyl)-2,6-dimethyl-3-oxa-7-thia-1-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is sourced from PubChem (CID 163780098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).