(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene

C21H31NO — CID 134997445

IUPAC(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
SMILESC[C@@H]1CCC2C(C1)O[C@H]1c3ccccc3C(C)(C)CN1C2(C)C
InChIInChI=1S/C21H31NO/c1-14-10-11-17-18(12-14)23-19-15-8-6-7-9-16(15)20(2,3)13-22(19)21(17,4)5/h6-9,14,17-19H,10-13H2,1-5H3/t14-,17?,18?,19+/m1/s1
InChIKeyNZDYUVKKKKPFBV-UJPJLTBQSA-N
MW313.48 g/mol
LogP4.89
Rot. Bonds

About (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene

(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene (PubChem CID 134997445) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
PubChem CID134997445
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC Name(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
SMILESC[C@@H]1CCC2C(C1)O[C@H]1c3ccccc3C(C)(C)CN1C2(C)C
InChIInChI=1S/C21H31NO/c1-14-10-11-17-18(12-14)23-19-15-8-6-7-9-16(15)20(2,3)13-22(19)21(17,4)5/h6-9,14,17-19H,10-13H2,1-5H3/t14-,17?,18?,19+/m1/s1
InChIKeyNZDYUVKKKKPFBV-UJPJLTBQSA-N
XLogP4.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene with MolForge

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Related Compounds

(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
(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
(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)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(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
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077359
(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 12015489
(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
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077366
(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
CID 10690214
(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991839
(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

Frequently Asked Questions

What is the IUPAC name of (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The IUPAC name of (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) is (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene.
What is the SMILES notation for (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The canonical SMILES for (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene is C[C@@H]1CCC2C(C1)O[C@H]1c3ccccc3C(C)(C)CN1C2(C)C.
What is the InChIKey of (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The InChIKey is NZDYUVKKKKPFBV-UJPJLTBQSA-N. The full InChI is InChI=1S/C21H31NO/c1-14-10-11-17-18(12-14)23-19-15-8-6-7-9-16(15)20(2,3)13-22(19)21(17,4)5/h6-9,14,17-19H,10-13H2,1-5H3/t14-,17?,18?,19+/m1/s1.
What are the key properties of (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene has a molecular weight of 313.48 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene is sourced from PubChem (CID 134997445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).