(1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane

C18H23NO5 — CID 122399609

IUPAC(1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane
SMILESCC1(C)O[C@H]2O[C@@H]3COC[C@@H]4C[C@@]3([C@H]2O1)N(Cc1ccccc1)O4
InChIInChI=1S/C18H23NO5/c1-17(2)22-15-16(23-17)21-14-11-20-10-13-8-18(14,15)19(24-13)9-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14+,15-,16+,18+/m0/s1
InChIKeyAZOVGLKDPMWJAE-IMSKVBIZSA-N
MW333.38 g/mol
LogP1.84
Rot. Bonds2

About (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane

(1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane (PubChem CID 122399609) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane.

Molecular Properties

Compound Name(1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane
PubChem CID122399609
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane
SMILESCC1(C)O[C@H]2O[C@@H]3COC[C@@H]4C[C@@]3([C@H]2O1)N(Cc1ccccc1)O4
InChIInChI=1S/C18H23NO5/c1-17(2)22-15-16(23-17)21-14-11-20-10-13-8-18(14,15)19(24-13)9-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14+,15-,16+,18+/m0/s1
InChIKeyAZOVGLKDPMWJAE-IMSKVBIZSA-N
XLogP1.84
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane?
The IUPAC name of (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane (CID 122399609) is (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane.
What is the SMILES notation for (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane?
The canonical SMILES for (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane is CC1(C)O[C@H]2O[C@@H]3COC[C@@H]4C[C@@]3([C@H]2O1)N(Cc1ccccc1)O4.
What is the InChIKey of (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane?
The InChIKey is AZOVGLKDPMWJAE-IMSKVBIZSA-N. The full InChI is InChI=1S/C18H23NO5/c1-17(2)22-15-16(23-17)21-14-11-20-10-13-8-18(14,15)19(24-13)9-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14+,15-,16+,18+/m0/s1.
What are the key properties of (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane?
(1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane has a molecular weight of 333.38 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S,12S)-14-benzyl-4,4-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecane is sourced from PubChem (CID 122399609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).