3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol

C27H51NO6 — CID 5275364

IUPAC3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol
SMILESCCCCCCCCCCCCCNC(CCO)[C@H]1OC2OC(C)(C)OC2C2OC(C)(C)OC21
InChIInChI=1S/C27H51NO6/c1-6-7-8-9-10-11-12-13-14-15-16-18-28-20(17-19-29)21-22-23(32-26(2,3)31-22)24-25(30-21)34-27(4,5)33-24/h20-25,28-29H,6-19H2,1-5H3/t20?,21-,22?,23?,24?,25?/m1/s1
InChIKeyJBWWTEDYGPUSEQ-DYTWAEBMSA-N
MW485.71 g/mol
LogP5.03
Rot. Bonds16

About 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol

3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol (PubChem CID 5275364) has the molecular formula C27H51NO6 and a molecular weight of 485.71 g/mol. Its IUPAC name is 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol.

Molecular Properties

Compound Name3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol
PubChem CID5275364
Molecular FormulaC27H51NO6
Molecular Weight485.71 g/mol
Exact Mass485.37
IUPAC Name3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol
SMILESCCCCCCCCCCCCCNC(CCO)[C@H]1OC2OC(C)(C)OC2C2OC(C)(C)OC21
InChIInChI=1S/C27H51NO6/c1-6-7-8-9-10-11-12-13-14-15-16-18-28-20(17-19-29)21-22-23(32-26(2,3)31-22)24-25(30-21)34-27(4,5)33-24/h20-25,28-29H,6-19H2,1-5H3/t20?,21-,22?,23?,24?,25?/m1/s1
InChIKeyJBWWTEDYGPUSEQ-DYTWAEBMSA-N
XLogP5.03
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol with MolForge

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Related Compounds

N-(4,5-Dihydroxy-6-hydroxymethyl-2-nonyloxy-tetrahydro-pyran-3-yl)-acetamide
CID 3115262
(2R,3R,4R,5R)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 11233693
(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 16664887
N-(2-Dodecyloxy-4,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide
CID 3123166
2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol
CID 24810001
1-[2-(decylamino)ethylamino]-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]methoxy]propan-2-ol
CID 127029288
1-[2-(dodecylamino)ethylamino]-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]methoxy]propan-2-ol
CID 127029289
(2R,3S,4R,5R,6R)-2-(aminomethyl)-5-(3-aminopropylamino)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]oxane-3,4-diol
CID 137634396
(2R,3S,4R,5R,6R)-5-amino-2-[(3-aminopropylamino)methyl]-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]oxane-3,4-diol
CID 137635600
(2R,3S,4R,5R,6R)-5-(12-aminododecylamino)-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]oxane-3,4-diol
CID 137641037
(2R,3S,4R,5R,6R)-5-amino-2-[(12-aminododecylamino)methyl]-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]oxane-3,4-diol
CID 137648672
(2S,3S,4S,5S,6R)-2-((2R,3S,4S,5R,6R)-3,5-dihydroxy-2-((2R,3R,4R,5R)-4-hydroxy-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-3-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 10391299

Frequently Asked Questions

What is the IUPAC name of 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol?
The IUPAC name of 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol (CID 5275364) is 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol.
What is the SMILES notation for 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol?
The canonical SMILES for 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol is CCCCCCCCCCCCCNC(CCO)[C@H]1OC2OC(C)(C)OC2C2OC(C)(C)OC21.
What is the InChIKey of 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol?
The InChIKey is JBWWTEDYGPUSEQ-DYTWAEBMSA-N. The full InChI is InChI=1S/C27H51NO6/c1-6-7-8-9-10-11-12-13-14-15-16-18-28-20(17-19-29)21-22-23(32-26(2,3)31-22)24-25(30-21)34-27(4,5)33-24/h20-25,28-29H,6-19H2,1-5H3/t20?,21-,22?,23?,24?,25?/m1/s1.
What are the key properties of 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol?
3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol has a molecular weight of 485.71 g/mol, XLogP of 5.03, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-3-(tridecylamino)propan-1-ol is sourced from PubChem (CID 5275364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).