(1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one

C25H27NO5 — CID 23250876

IUPAC(1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H]([C@@H](Cc4ccccc4)CN4C(=O)[C@@H](Oc5ccccc5)[C@@H]34)[C@H]2O1
InChIInChI=1S/C25H27NO5/c1-25(2)30-21-18-16(13-15-9-5-3-6-10-15)14-26-19(20(18)29-24(21)31-25)22(23(26)27)28-17-11-7-4-8-12-17/h3-12,16,18-22,24H,13-14H2,1-2H3/t16-,18-,19+,20-,21+,22-,24+/m0/s1
InChIKeyKWGZLJXXEWJYME-GCSZDWAMSA-N
MW421.49 g/mol
LogP3.01
Rot. Bonds4

About (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one

(1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one (PubChem CID 23250876) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
PubChem CID23250876
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H]([C@@H](Cc4ccccc4)CN4C(=O)[C@@H](Oc5ccccc5)[C@@H]34)[C@H]2O1
InChIInChI=1S/C25H27NO5/c1-25(2)30-21-18-16(13-15-9-5-3-6-10-15)14-26-19(20(18)29-24(21)31-25)22(23(26)27)28-17-11-7-4-8-12-17/h3-12,16,18-22,24H,13-14H2,1-2H3/t16-,18-,19+,20-,21+,22-,24+/m0/s1
InChIKeyKWGZLJXXEWJYME-GCSZDWAMSA-N
XLogP3.01
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The IUPAC name of (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one (CID 23250876) is (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one.
What is the SMILES notation for (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The canonical SMILES for (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one is CC1(C)O[C@H]2O[C@H]3[C@H]([C@@H](Cc4ccccc4)CN4C(=O)[C@@H](Oc5ccccc5)[C@@H]34)[C@H]2O1.
What is the InChIKey of (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
The InChIKey is KWGZLJXXEWJYME-GCSZDWAMSA-N. The full InChI is InChI=1S/C25H27NO5/c1-25(2)30-21-18-16(13-15-9-5-3-6-10-15)14-26-19(20(18)29-24(21)31-25)22(23(26)27)28-17-11-7-4-8-12-17/h3-12,16,18-22,24H,13-14H2,1-2H3/t16-,18-,19+,20-,21+,22-,24+/m0/s1.
What are the key properties of (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one?
(1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one has a molecular weight of 421.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,7R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one is sourced from PubChem (CID 23250876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).