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

C20H29NO — CID 101098058

IUPAC(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
SMILESC[C@@H]1CC[C@@H]2C(C1)OC1[C@@H](C)c3ccccc3CN1C2(C)C
InChIInChI=1S/C20H29NO/c1-13-9-10-17-18(11-13)22-19-14(2)16-8-6-5-7-15(16)12-21(19)20(17,3)4/h5-8,13-14,17-19H,9-12H2,1-4H3/t13-,14+,17-,18?,19?/m1/s1
InChIKeyDVDASVYKZWTKGK-RJSSVUDUSA-N
MW299.46 g/mol
LogP4.55
Rot. Bonds

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

(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene (PubChem CID 101098058) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene.

Molecular Properties

Compound Name(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
PubChem CID101098058
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
SMILESC[C@@H]1CC[C@@H]2C(C1)OC1[C@@H](C)c3ccccc3CN1C2(C)C
InChIInChI=1S/C20H29NO/c1-13-9-10-17-18(11-13)22-19-14(2)16-8-6-5-7-15(16)12-21(19)20(17,3)4/h5-8,13-14,17-19H,9-12H2,1-4H3/t13-,14+,17-,18?,19?/m1/s1
InChIKeyDVDASVYKZWTKGK-RJSSVUDUSA-N
XLogP4.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
The IUPAC name of (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) is (3S,6R,11S)-2,2,6,11-tetramethyl-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)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
The canonical SMILES for (3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene is C[C@@H]1CC[C@@H]2C(C1)OC1[C@@H](C)c3ccccc3CN1C2(C)C.
What is the InChIKey of (3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
The InChIKey is DVDASVYKZWTKGK-RJSSVUDUSA-N. The full InChI is InChI=1S/C20H29NO/c1-13-9-10-17-18(11-13)22-19-14(2)16-8-6-5-7-15(16)12-21(19)20(17,3)4/h5-8,13-14,17-19H,9-12H2,1-4H3/t13-,14+,17-,18?,19?/m1/s1.
What are the key properties of (3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene?
(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene has a molecular weight of 299.46 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene is sourced from PubChem (CID 101098058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).