(1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane

C25H29NO5 — CID 122399606

IUPAC(1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](OCc4ccccc4)C[C@H]4CON(Cc5ccccc5)[C@]43[C@H]2O1
InChIInChI=1S/C25H29NO5/c1-24(2)30-22-23(31-24)29-21-20(27-15-18-11-7-4-8-12-18)13-19-16-28-26(25(19,21)22)14-17-9-5-3-6-10-17/h3-12,19-23H,13-16H2,1-2H3/t19-,20+,21+,22-,23+,25+/m0/s1
InChIKeyQSLRVPVSFBSYPE-SYQKRSDNSA-N
MW423.51 g/mol
LogP3.65
Rot. Bonds5

About (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane

(1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane (PubChem CID 122399606) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane.

Molecular Properties

Compound Name(1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane
PubChem CID122399606
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](OCc4ccccc4)C[C@H]4CON(Cc5ccccc5)[C@]43[C@H]2O1
InChIInChI=1S/C25H29NO5/c1-24(2)30-22-23(31-24)29-21-20(27-15-18-11-7-4-8-12-18)13-19-16-28-26(25(19,21)22)14-17-9-5-3-6-10-17/h3-12,19-23H,13-16H2,1-2H3/t19-,20+,21+,22-,23+,25+/m0/s1
InChIKeyQSLRVPVSFBSYPE-SYQKRSDNSA-N
XLogP3.65
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane?
The IUPAC name of (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane (CID 122399606) is (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane.
What is the SMILES notation for (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane?
The canonical SMILES for (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane is CC1(C)O[C@H]2O[C@@H]3[C@H](OCc4ccccc4)C[C@H]4CON(Cc5ccccc5)[C@]43[C@H]2O1.
What is the InChIKey of (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane?
The InChIKey is QSLRVPVSFBSYPE-SYQKRSDNSA-N. The full InChI is InChI=1S/C25H29NO5/c1-24(2)30-22-23(31-24)29-21-20(27-15-18-11-7-4-8-12-18)13-19-16-28-26(25(19,21)22)14-17-9-5-3-6-10-17/h3-12,19-23H,13-16H2,1-2H3/t19-,20+,21+,22-,23+,25+/m0/s1.
What are the key properties of (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane?
(1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane has a molecular weight of 423.51 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S,9R,11R)-14-benzyl-4,4-dimethyl-9-phenylmethoxy-3,5,7,13-tetraoxa-14-azatetracyclo[6.6.0.01,11.02,6]tetradecane is sourced from PubChem (CID 122399606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).