(1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene

C17H19NO2S — CID 10017753

IUPAC(1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene
SMILESCSC1C=C[C@H]2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C1
InChIInChI=1S/C17H19NO2S/c1-21-11-2-3-12-14-8-18(15(12)5-11)7-10-4-16-17(6-13(10)14)20-9-19-16/h2-4,6,11-12,14-15H,5,7-9H2,1H3/t11?,12-,14+,15-/m0/s1
InChIKeyMOVMKEFXBGEPTD-IQVOKHDLSA-N
MW301.41 g/mol
LogP3.00
Rot. Bonds1

About (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene

(1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene (PubChem CID 10017753) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene.

Molecular Properties

Compound Name(1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene
PubChem CID10017753
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene
SMILESCSC1C=C[C@H]2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C1
InChIInChI=1S/C17H19NO2S/c1-21-11-2-3-12-14-8-18(15(12)5-11)7-10-4-16-17(6-13(10)14)20-9-19-16/h2-4,6,11-12,14-15H,5,7-9H2,1H3/t11?,12-,14+,15-/m0/s1
InChIKeyMOVMKEFXBGEPTD-IQVOKHDLSA-N
XLogP3.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene?
The IUPAC name of (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene (CID 10017753) is (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene.
What is the SMILES notation for (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene?
The canonical SMILES for (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene is CSC1C=C[C@H]2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C1.
What is the InChIKey of (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene?
The InChIKey is MOVMKEFXBGEPTD-IQVOKHDLSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-21-11-2-3-12-14-8-18(15(12)5-11)7-10-4-16-17(6-13(10)14)20-9-19-16/h2-4,6,11-12,14-15H,5,7-9H2,1H3/t11?,12-,14+,15-/m0/s1.
What are the key properties of (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene?
(1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene has a molecular weight of 301.41 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,18S)-15-methylsulfanyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,16-tetraene is sourced from PubChem (CID 10017753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).