(1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione

C22H29NO5 — CID 10572291

IUPAC(1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione
SMILESC[C@H]1CC(=O)O[C@@H]2CCN3CCC(COC(=O)[C@]1(C)OCc1ccccc1)[C@H]23
InChIInChI=1S/C22H29NO5/c1-15-12-19(24)28-18-9-11-23-10-8-17(20(18)23)14-26-21(25)22(15,2)27-13-16-6-4-3-5-7-16/h3-7,15,17-18,20H,8-14H2,1-2H3/t15-,17?,18+,20+,22+/m0/s1
InChIKeyLCNPKRKJAWTVHU-RPUYZDEMSA-N
MW387.48 g/mol
LogP2.55
Rot. Bonds3

About (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione

(1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione (PubChem CID 10572291) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione.

Molecular Properties

Compound Name(1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione
PubChem CID10572291
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione
SMILESC[C@H]1CC(=O)O[C@@H]2CCN3CCC(COC(=O)[C@]1(C)OCc1ccccc1)[C@H]23
InChIInChI=1S/C22H29NO5/c1-15-12-19(24)28-18-9-11-23-10-8-17(20(18)23)14-26-21(25)22(15,2)27-13-16-6-4-3-5-7-16/h3-7,15,17-18,20H,8-14H2,1-2H3/t15-,17?,18+,20+,22+/m0/s1
InChIKeyLCNPKRKJAWTVHU-RPUYZDEMSA-N
XLogP2.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione?
The IUPAC name of (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione (CID 10572291) is (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione.
What is the SMILES notation for (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione?
The canonical SMILES for (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione is C[C@H]1CC(=O)O[C@@H]2CCN3CCC(COC(=O)[C@]1(C)OCc1ccccc1)[C@H]23.
What is the InChIKey of (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione?
The InChIKey is LCNPKRKJAWTVHU-RPUYZDEMSA-N. The full InChI is InChI=1S/C22H29NO5/c1-15-12-19(24)28-18-9-11-23-10-8-17(20(18)23)14-26-21(25)22(15,2)27-13-16-6-4-3-5-7-16/h3-7,15,17-18,20H,8-14H2,1-2H3/t15-,17?,18+,20+,22+/m0/s1.
What are the key properties of (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione?
(1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione has a molecular weight of 387.48 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,16R)-5,6-dimethyl-6-phenylmethoxy-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione is sourced from PubChem (CID 10572291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).