(3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

C22H33NO2 — CID 11990922

IUPAC(3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)OC(C)(C)CN1C2(C)C
InChIInChI=1S/C22H33NO2/c1-15-11-12-17-18(13-15)24-20-19(16-9-7-6-8-10-16)25-21(2,3)14-23(20)22(17,4)5/h6-10,15,17-20H,11-14H2,1-5H3/t15-,17-,18-,19+,20+/m1/s1
InChIKeyZZGBHLNQAQCZPM-XLSIIYIISA-N
MW343.51 g/mol
LogP4.78
Rot. Bonds1

About (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

(3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (PubChem CID 11990922) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
PubChem CID11990922
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)OC(C)(C)CN1C2(C)C
InChIInChI=1S/C22H33NO2/c1-15-11-12-17-18(13-15)24-20-19(16-9-7-6-8-10-16)25-21(2,3)14-23(20)22(17,4)5/h6-10,15,17-20H,11-14H2,1-5H3/t15-,17-,18-,19+,20+/m1/s1
InChIKeyZZGBHLNQAQCZPM-XLSIIYIISA-N
XLogP4.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane with MolForge

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Related Compounds

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CID 90674178
3-(4-Phenylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine;hydrobromide
CID 155512320
3-(4-phenylphenyl)-3-propoxy-4,6,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazine;hydrochloride
CID 9843242
4-Methyl-2-(4-phenylphenyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrobromide
CID 155539028
3-(4-Phenylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine
CID 155405647
(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11992120
(3S,4S,4aR)-4-benzhydryloxy-3-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 72191546
8,8,12-Trimethyl-4-phenyl-5-propan-2-yl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-4-ol
CID 75299890
(2R,4aR,7S,8aS)-3-[2-(2-bromophenyl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868868
(1S,2R,5S)-5-methyl-2-[2-[(1S)-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913597
lithium 3-[2-(3,4-dimethoxybenzene-6-id-1-yl)ethyl]-4,4,7-trimethyl-2-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134969939

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (CID 11990922) is (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.
What is the SMILES notation for (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)OC(C)(C)CN1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is ZZGBHLNQAQCZPM-XLSIIYIISA-N. The full InChI is InChI=1S/C22H33NO2/c1-15-11-12-17-18(13-15)24-20-19(16-9-7-6-8-10-16)25-21(2,3)14-23(20)22(17,4)5/h6-10,15,17-20H,11-14H2,1-5H3/t15-,17-,18-,19+,20+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
(3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 343.51 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11S)-2,2,6,13,13-pentamethyl-11-phenyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 11990922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).