(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene

C21H31NO — CID 101098048

IUPAC(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
SMILESCC[C@H]1c2ccccc2CN2C1OC1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C21H31NO/c1-5-16-17-9-7-6-8-15(17)13-22-20(16)23-19-12-14(2)10-11-18(19)21(22,3)4/h6-9,14,16,18-20H,5,10-13H2,1-4H3/t14-,16+,18-,19?,20?/m1/s1
InChIKeyCFUWDTHGXJSIDX-AGIRHVDMSA-N
MW313.48 g/mol
LogP4.94
Rot. Bonds1

About (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene

(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene (PubChem CID 101098048) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene.

Molecular Properties

Compound Name(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
PubChem CID101098048
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC Name(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
SMILESCC[C@H]1c2ccccc2CN2C1OC1C[C@H](C)CC[C@H]1C2(C)C
InChIInChI=1S/C21H31NO/c1-5-16-17-9-7-6-8-15(17)13-22-20(16)23-19-12-14(2)10-11-18(19)21(22,3)4/h6-9,14,16,18-20H,5,10-13H2,1-4H3/t14-,16+,18-,19?,20?/m1/s1
InChIKeyCFUWDTHGXJSIDX-AGIRHVDMSA-N
XLogP4.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene with MolForge

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Related Compounds

(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098058
(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098050
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(1R,3S,4S,9S,12R)-4-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10538734
(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997445
(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 102272059
(1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
CID 101177320
(1S,8R,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134996779
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991747
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
CID 53244058
(1R,3S,5S,9S,12R)-5-ethyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10753264
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]
CID 11991838

Frequently Asked Questions

What is the IUPAC name of (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
The IUPAC name of (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene (CID 101098048) is (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene.
What is the SMILES notation for (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
The canonical SMILES for (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene is CC[C@H]1c2ccccc2CN2C1OC1C[C@H](C)CC[C@H]1C2(C)C.
What is the InChIKey of (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
The InChIKey is CFUWDTHGXJSIDX-AGIRHVDMSA-N. The full InChI is InChI=1S/C21H31NO/c1-5-16-17-9-7-6-8-15(17)13-22-20(16)23-19-12-14(2)10-11-18(19)21(22,3)4/h6-9,14,16,18-20H,5,10-13H2,1-4H3/t14-,16+,18-,19?,20?/m1/s1.
What are the key properties of (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene has a molecular weight of 313.48 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene is sourced from PubChem (CID 101098048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).