(1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide

C17H15NO3S — CID 98546259

IUPAC(1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide
SMILESCOc1ccc2c(c1)[C@@H]1[C@H]([C@H]3O[C@H]1c1ccccc13)[S@@](=O)N2
InChIInChI=1S/C17H15NO3S/c1-20-9-6-7-13-12(8-9)14-15-10-4-2-3-5-11(10)16(21-15)17(14)22(19)18-13/h2-8,14-18H,1H3/t14-,15-,16-,17+,22+/m0/s1
InChIKeyQZUQIGFOFFTNRG-LOKZHVLNSA-N
MW313.38 g/mol
LogP3.06
Rot. Bonds1

About (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide

(1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide (PubChem CID 98546259) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide.

Molecular Properties

Compound Name(1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide
PubChem CID98546259
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide
SMILESCOc1ccc2c(c1)[C@@H]1[C@H]([C@H]3O[C@H]1c1ccccc13)[S@@](=O)N2
InChIInChI=1S/C17H15NO3S/c1-20-9-6-7-13-12(8-9)14-15-10-4-2-3-5-11(10)16(21-15)17(14)22(19)18-13/h2-8,14-18H,1H3/t14-,15-,16-,17+,22+/m0/s1
InChIKeyQZUQIGFOFFTNRG-LOKZHVLNSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide?
The IUPAC name of (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide (CID 98546259) is (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide.
What is the SMILES notation for (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide?
The canonical SMILES for (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide is COc1ccc2c(c1)[C@@H]1[C@H]([C@H]3O[C@H]1c1ccccc13)[S@@](=O)N2.
What is the InChIKey of (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide?
The InChIKey is QZUQIGFOFFTNRG-LOKZHVLNSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-20-9-6-7-13-12(8-9)14-15-10-4-2-3-5-11(10)16(21-15)17(14)22(19)18-13/h2-8,14-18H,1H3/t14-,15-,16-,17+,22+/m0/s1.
What are the key properties of (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide?
(1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide has a molecular weight of 313.38 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10R,11R,12S)-5-methoxy-19-oxa-10λ4-thia-9-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene 10-oxide is sourced from PubChem (CID 98546259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).