[(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

C19H27NO5S — CID 154821171

IUPAC[(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H27NO5S/c1-12(2)13-4-5-17(24-3)18(8-13)26(22,23)20-9-15-14(10-21)16-6-7-19(15,11-20)25-16/h4-5,8,12,14-16,21H,6-7,9-11H2,1-3H3/t14-,15+,16+,19+/m0/s1
InChIKeySOSCRNSUKHTQMK-WFXMFSGNSA-N
MW381.49 g/mol
LogP1.98
Rot. Bonds5

About [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

[(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (PubChem CID 154821171) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
PubChem CID154821171
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name[(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H27NO5S/c1-12(2)13-4-5-17(24-3)18(8-13)26(22,23)20-9-15-14(10-21)16-6-7-19(15,11-20)25-16/h4-5,8,12,14-16,21H,6-7,9-11H2,1-3H3/t14-,15+,16+,19+/m0/s1
InChIKeySOSCRNSUKHTQMK-WFXMFSGNSA-N
XLogP1.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The IUPAC name of [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (CID 154821171) is [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.
What is the SMILES notation for [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The canonical SMILES for [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is COc1ccc(C(C)C)cc1S(=O)(=O)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The InChIKey is SOSCRNSUKHTQMK-WFXMFSGNSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-12(2)13-4-5-17(24-3)18(8-13)26(22,23)20-9-15-14(10-21)16-6-7-19(15,11-20)25-16/h4-5,8,12,14-16,21H,6-7,9-11H2,1-3H3/t14-,15+,16+,19+/m0/s1.
What are the key properties of [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
[(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol has a molecular weight of 381.49 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R)-3-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is sourced from PubChem (CID 154821171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).