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

C21H27NO6 — CID 139094060

IUPAC[(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@@]3([C@H](C1)O[C@H]1OC(C)(C)O[C@H]13)N(Cc1ccccc1)O2
InChIInChI=1S/C21H27NO6/c1-13(23)24-15-9-16-11-21(22(28-16)12-14-7-5-4-6-8-14)17(10-15)25-19-18(21)26-20(2,3)27-19/h4-8,15-19H,9-12H2,1-3H3/t15-,16+,17+,18-,19+,21+/m1/s1
InChIKeyCCLKENXFSSYHFP-HBYOXCMTSA-N
MW389.45 g/mol
LogP2.53
Rot. Bonds3

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

[(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate (PubChem CID 139094060) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate
PubChem CID139094060
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@@]3([C@H](C1)O[C@H]1OC(C)(C)O[C@H]13)N(Cc1ccccc1)O2
InChIInChI=1S/C21H27NO6/c1-13(23)24-15-9-16-11-21(22(28-16)12-14-7-5-4-6-8-14)17(10-15)25-19-18(21)26-20(2,3)27-19/h4-8,15-19H,9-12H2,1-3H3/t15-,16+,17+,18-,19+,21+/m1/s1
InChIKeyCCLKENXFSSYHFP-HBYOXCMTSA-N
XLogP2.53
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate?
The IUPAC name of [(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate (CID 139094060) is [(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate.
What is the SMILES notation for [(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate?
The canonical SMILES for [(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C[C@@]3([C@H](C1)O[C@H]1OC(C)(C)O[C@H]13)N(Cc1ccccc1)O2.
What is the InChIKey of [(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate?
The InChIKey is CCLKENXFSSYHFP-HBYOXCMTSA-N. The full InChI is InChI=1S/C21H27NO6/c1-13(23)24-15-9-16-11-21(22(28-16)12-14-7-5-4-6-8-14)17(10-15)25-19-18(21)26-20(2,3)27-19/h4-8,15-19H,9-12H2,1-3H3/t15-,16+,17+,18-,19+,21+/m1/s1.
What are the key properties of [(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate?
[(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate has a molecular weight of 389.45 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,8S,10S,12R)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-14-azatetracyclo[10.2.1.01,8.02,6]pentadecan-10-yl] acetate is sourced from PubChem (CID 139094060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).