3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol

C29H56N2O5 — CID 5275354

IUPAC3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
SMILESCO[C@@H]1C(C(CCO)NCCCCCCCC/C=C/CCCCCCCCN)OC2OC(C)(C)OC21
InChIInChI=1S/C29H56N2O5/c1-29(2)35-27-26(33-3)25(34-28(27)36-29)24(20-23-32)31-22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-30/h4-5,24-28,31-32H,6-23,30H2,1-3H3/b5-4+/t24?,25?,26-,27?,28?/m1/s1
InChIKeyLQYIQUXOQIMMDI-NJHWNMHZSA-N
MW512.78 g/mol
LogP5.19
Rot. Bonds22

About 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol

3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol (PubChem CID 5275354) has the molecular formula C29H56N2O5 and a molecular weight of 512.78 g/mol. Its IUPAC name is 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
PubChem CID5275354
Molecular FormulaC29H56N2O5
Molecular Weight512.78 g/mol
Exact Mass512.42
IUPAC Name3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
SMILESCO[C@@H]1C(C(CCO)NCCCCCCCC/C=C/CCCCCCCCN)OC2OC(C)(C)OC21
InChIInChI=1S/C29H56N2O5/c1-29(2)35-27-26(33-3)25(34-28(27)36-29)24(20-23-32)31-22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-30/h4-5,24-28,31-32H,6-23,30H2,1-3H3/b5-4+/t24?,25?,26-,27?,28?/m1/s1
InChIKeyLQYIQUXOQIMMDI-NJHWNMHZSA-N
XLogP5.19
TPSA95.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(Z,1S,2S)-1,2,11-trihydroxyundec-4-enyl]pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172463470
3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275349
3-(dodecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275350
3-(dodecylamino)-3-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275351
3-(hexadecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275352
3-(hexadecylamino)-3-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275353
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enyl]amino]oxane-2,4,5-triol
CID 140335391
(3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140695065
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
CID 140971805
(3R,4R,5S,6R)-3-(hexadec-9-enylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 154147823
(3S)-3-[[(Z)-octadec-9-enyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
CID 11157147
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 11247023

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol?
The IUPAC name of 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol (CID 5275354) is 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol.
What is the SMILES notation for 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol?
The canonical SMILES for 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol is CO[C@@H]1C(C(CCO)NCCCCCCCC/C=C/CCCCCCCCN)OC2OC(C)(C)OC21.
What is the InChIKey of 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol?
The InChIKey is LQYIQUXOQIMMDI-NJHWNMHZSA-N. The full InChI is InChI=1S/C29H56N2O5/c1-29(2)35-27-26(33-3)25(34-28(27)36-29)24(20-23-32)31-22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-30/h4-5,24-28,31-32H,6-23,30H2,1-3H3/b5-4+/t24?,25?,26-,27?,28?/m1/s1.
What are the key properties of 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol?
3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol has a molecular weight of 512.78 g/mol, XLogP of 5.19, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol is sourced from PubChem (CID 5275354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).