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

C27H53NO5 — CID 5275352

IUPAC3-(hexadecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
SMILESCCCCCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OC
InChIInChI=1S/C27H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28-22(19-21-29)23-24(30-4)25-26(31-23)33-27(2,3)32-25/h22-26,28-29H,5-21H2,1-4H3/t22?,23?,24-,25?,26?/m1/s1
InChIKeyHLOISXSAOPGGKC-UCBLTYHBSA-N
MW471.72 g/mol
LogP5.70
Rot. Bonds20

About 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

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 (PubChem CID 5275352) has the molecular formula C27H53NO5 and a molecular weight of 471.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(hexadecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
PubChem CID5275352
Molecular FormulaC27H53NO5
Molecular Weight471.72 g/mol
Exact Mass471.39
IUPAC Name3-(hexadecylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
SMILESCCCCCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OC
InChIInChI=1S/C27H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28-22(19-21-29)23-24(30-4)25-26(31-23)33-27(2,3)32-25/h22-26,28-29H,5-21H2,1-4H3/t22?,23?,24-,25?,26?/m1/s1
InChIKeyHLOISXSAOPGGKC-UCBLTYHBSA-N
XLogP5.70
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 16664887
(1R,2R,3R,6S,7S,8S)-3-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1,2,7-triol
CID 72199333
1-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]dodecan-2-ol
CID 44437676
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)propanoic acid
CID 497049
3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoic acid
CID 497050
3-(cyclopropylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275348
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-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275353
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
3-Cyclopropylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 5275361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCNC(CCO)C1OC2OC(C)(C)OC2[C@@H]1OC.
What is the InChIKey of 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?
The InChIKey is HLOISXSAOPGGKC-UCBLTYHBSA-N. The full InChI is InChI=1S/C27H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28-22(19-21-29)23-24(30-4)25-26(31-23)33-27(2,3)32-25/h22-26,28-29H,5-21H2,1-4H3/t22?,23?,24-,25?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 471.72 g/mol, XLogP of 5.70, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5275352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).