(1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

C15H21NO3 — CID 135041494

IUPAC(1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)[C@H]1OC[C@@H]2N[C@H]1C(C)C
InChIInChI=1S/C15H21NO3/c1-8(2)14-15-10-6-13(18-4)12(17-3)5-9(10)11(16-14)7-19-15/h5-6,8,11,14-16H,7H2,1-4H3/t11-,14-,15+/m0/s1
InChIKeyCTJHENUWEBJTTE-TUKIKUTGSA-N
MW263.34 g/mol
LogP2.44
Rot. Bonds3

About (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

(1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (PubChem CID 135041494) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
PubChem CID135041494
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)[C@H]1OC[C@@H]2N[C@H]1C(C)C
InChIInChI=1S/C15H21NO3/c1-8(2)14-15-10-6-13(18-4)12(17-3)5-9(10)11(16-14)7-19-15/h5-6,8,11,14-16H,7H2,1-4H3/t11-,14-,15+/m0/s1
InChIKeyCTJHENUWEBJTTE-TUKIKUTGSA-N
XLogP2.44
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (CID 135041494) is (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is COc1cc2c(cc1OC)[C@H]1OC[C@@H]2N[C@H]1C(C)C.
What is the InChIKey of (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The InChIKey is CTJHENUWEBJTTE-TUKIKUTGSA-N. The full InChI is InChI=1S/C15H21NO3/c1-8(2)14-15-10-6-13(18-4)12(17-3)5-9(10)11(16-14)7-19-15/h5-6,8,11,14-16H,7H2,1-4H3/t11-,14-,15+/m0/s1.
What are the key properties of (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
(1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene has a molecular weight of 263.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,12S)-4,5-dimethoxy-12-propan-2-yl-9-oxa-11-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 135041494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).