ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate

C29H55NO6 — CID 44581979

IUPACethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate
SMILESCCCCCCCCCCCCCCCCN[C@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2C1OC
InChIInChI=1S/C29H55NO6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-23(22-24(31)33-7-2)25-26(32-5)27-28(34-25)36-29(3,4)35-27/h23,25-28,30H,6-22H2,1-5H3/t23-,25?,26?,27-,28-/m1/s1
InChIKeyFUHJOJKBYCWYOV-HMMMWSBNSA-N
MW513.76 g/mol
LogP6.27
Rot. Bonds21

About ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate

ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate (PubChem CID 44581979) has the molecular formula C29H55NO6 and a molecular weight of 513.76 g/mol. Its IUPAC name is ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate
PubChem CID44581979
Molecular FormulaC29H55NO6
Molecular Weight513.76 g/mol
Exact Mass513.40
IUPAC Nameethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate
SMILESCCCCCCCCCCCCCCCCN[C@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2C1OC
InChIInChI=1S/C29H55NO6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-23(22-24(31)33-7-2)25-26(32-5)27-28(34-25)36-29(3,4)35-27/h23,25-28,30H,6-22H2,1-5H3/t23-,25?,26?,27-,28-/m1/s1
InChIKeyFUHJOJKBYCWYOV-HMMMWSBNSA-N
XLogP6.27
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.76
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate?
The IUPAC name of ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate (CID 44581979) is ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate.
What is the SMILES notation for ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate?
The canonical SMILES for ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate is CCCCCCCCCCCCCCCCN[C@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2C1OC.
What is the InChIKey of ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate?
The InChIKey is FUHJOJKBYCWYOV-HMMMWSBNSA-N. The full InChI is InChI=1S/C29H55NO6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-23(22-24(31)33-7-2)25-26(32-5)27-28(34-25)36-29(3,4)35-27/h23,25-28,30H,6-22H2,1-5H3/t23-,25?,26?,27-,28-/m1/s1.
What are the key properties of ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate?
ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate has a molecular weight of 513.76 g/mol, XLogP of 6.27, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoate is sourced from PubChem (CID 44581979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).