(1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane

C21H31NO — CID 10519282

IUPAC(1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](Cc3ccccc3)CCN1C2(C)C
InChIInChI=1S/C21H31NO/c1-15-9-10-18-19(13-15)23-20-17(11-12-22(20)21(18,2)3)14-16-7-5-4-6-8-16/h4-8,15,17-20H,9-14H2,1-3H3/t15-,17+,18-,19-,20+/m1/s1
InChIKeyCUIRHATYYWYVSU-JUSBFGHESA-N
MW313.48 g/mol
LogP4.49
Rot. Bonds2

About (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane

(1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane (PubChem CID 10519282) has the molecular formula C21H31NO and a molecular weight of 313.48 g/mol. Its IUPAC name is (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane.

Molecular Properties

Compound Name(1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
PubChem CID10519282
Molecular FormulaC21H31NO
Molecular Weight313.48 g/mol
Exact Mass313.24
IUPAC Name(1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](Cc3ccccc3)CCN1C2(C)C
InChIInChI=1S/C21H31NO/c1-15-9-10-18-19(13-15)23-20-17(11-12-22(20)21(18,2)3)14-16-7-5-4-6-8-16/h4-8,15,17-20H,9-14H2,1-3H3/t15-,17+,18-,19-,20+/m1/s1
InChIKeyCUIRHATYYWYVSU-JUSBFGHESA-N
XLogP4.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane with MolForge

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Related Compounds

(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300088
1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-Dodecahydrodibenzofuran-4-ylmethyl)-4-phenylpiperidine
CID 140578551
(1R,3S,5S,9S,12R)-5-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10495425
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-phenylselanylethyl)-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10525381
(1R,3S,4S,5S,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
CID 10568236
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10576245
(1R,3S,5R,9S,12R)-5-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10591308
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10596668
(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10645015
(2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10668233
(2S,4aS,7R,8aR)-2,4,4,7-tetramethyl-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10709451
(1R,3S,4S,5R,9S,12R)-5,8,8,12-tetramethyl-4-phenyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
CID 10734999

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane?
The IUPAC name of (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane (CID 10519282) is (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane.
What is the SMILES notation for (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane?
The canonical SMILES for (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](Cc3ccccc3)CCN1C2(C)C.
What is the InChIKey of (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane?
The InChIKey is CUIRHATYYWYVSU-JUSBFGHESA-N. The full InChI is InChI=1S/C21H31NO/c1-15-9-10-18-19(13-15)23-20-17(11-12-22(20)21(18,2)3)14-16-7-5-4-6-8-16/h4-8,15,17-20H,9-14H2,1-3H3/t15-,17+,18-,19-,20+/m1/s1.
What are the key properties of (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane?
(1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane has a molecular weight of 313.48 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane is sourced from PubChem (CID 10519282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).