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

C21H39NO6 — CID 5275363

IUPAC3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
SMILESCCCCCCCNC(CCO)[C@H]1OC2OC(C)(C)OC2C2OC(C)(C)OC21
InChIInChI=1S/C21H39NO6/c1-6-7-8-9-10-12-22-14(11-13-23)15-16-17(26-20(2,3)25-16)18-19(24-15)28-21(4,5)27-18/h14-19,22-23H,6-13H2,1-5H3/t14?,15-,16?,17?,18?,19?/m1/s1
InChIKeyDJIJQPFMSNTILG-PZSZUQFASA-N
MW401.54 g/mol
LogP2.69
Rot. Bonds10

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

3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol (PubChem CID 5275363) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol.

Molecular Properties

Compound Name3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
PubChem CID5275363
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Name3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
SMILESCCCCCCCNC(CCO)[C@H]1OC2OC(C)(C)OC2C2OC(C)(C)OC21
InChIInChI=1S/C21H39NO6/c1-6-7-8-9-10-12-22-14(11-13-23)15-16-17(26-20(2,3)25-16)18-19(24-15)28-21(4,5)27-18/h14-19,22-23H,6-13H2,1-5H3/t14?,15-,16?,17?,18?,19?/m1/s1
InChIKeyDJIJQPFMSNTILG-PZSZUQFASA-N
XLogP2.69
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]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-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol?
The IUPAC name of 3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol (CID 5275363) is 3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol.
What is the SMILES notation for 3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol?
The canonical SMILES for 3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol is CCCCCCCNC(CCO)[C@H]1OC2OC(C)(C)OC2C2OC(C)(C)OC21.
What is the InChIKey of 3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol?
The InChIKey is DJIJQPFMSNTILG-PZSZUQFASA-N. The full InChI is InChI=1S/C21H39NO6/c1-6-7-8-9-10-12-22-14(11-13-23)15-16-17(26-20(2,3)25-16)18-19(24-15)28-21(4,5)27-18/h14-19,22-23H,6-13H2,1-5H3/t14?,15-,16?,17?,18?,19?/m1/s1.
What are the key properties of 3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol?
3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol has a molecular weight of 401.54 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol is sourced from PubChem (CID 5275363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).