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

C17H21NO5S — CID 10405694

IUPAC[(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CC[C@H]2[C@@H](C1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIInChI=1S/C17H21NO5S/c1-24(19,20)23-11-2-3-15-13(5-11)14-8-18(15)7-10-4-16-17(6-12(10)14)22-9-21-16/h4,6,11,13-15H,2-3,5,7-9H2,1H3/t11-,13+,14+,15+/m1/s1
InChIKeyUBQPFBWKJOIOGR-UNQGMJICSA-N
MW351.42 g/mol
LogP1.84
Rot. Bonds2

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

[(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate (PubChem CID 10405694) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate
PubChem CID10405694
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name[(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CC[C@H]2[C@@H](C1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIInChI=1S/C17H21NO5S/c1-24(19,20)23-11-2-3-15-13(5-11)14-8-18(15)7-10-4-16-17(6-12(10)14)22-9-21-16/h4,6,11,13-15H,2-3,5,7-9H2,1H3/t11-,13+,14+,15+/m1/s1
InChIKeyUBQPFBWKJOIOGR-UNQGMJICSA-N
XLogP1.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate with MolForge

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Related Compounds

N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide
CID 10388492
[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 10387460
(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
bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid
CID 173361555
(1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol
CID 638261
(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride
CID 67871605
[(1R,15S,16Z,17R,19R)-16-(trimethylsilylmethylidene)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 101208634
2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate
CID 11200211
(1S,15S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-13-one
CID 12068655
(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene nitrate
CID 67870623
3-[[(1S,15R,20S)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl]sulfonyl]-2-methylbutan-1-amine
CID 67881540
(1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
CID 67881423

Frequently Asked Questions

What is the IUPAC name of [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate?
The IUPAC name of [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate (CID 10405694) is [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate.
What is the SMILES notation for [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate?
The canonical SMILES for [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1CC[C@H]2[C@@H](C1)[C@H]1CN2Cc2cc3c(cc21)OCO3.
What is the InChIKey of [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate?
The InChIKey is UBQPFBWKJOIOGR-UNQGMJICSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-24(19,20)23-11-2-3-15-13(5-11)14-8-18(15)7-10-4-16-17(6-12(10)14)22-9-21-16/h4,6,11,13-15H,2-3,5,7-9H2,1H3/t11-,13+,14+,15+/m1/s1.
What are the key properties of [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate?
[(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate has a molecular weight of 351.42 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate is sourced from PubChem (CID 10405694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).