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

C32H61NO6 — CID 5275367

IUPAC3-(octadecylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCNC(CCO)[C@H]1OC2OC(C)(C)OC2C2OC(C)(C)OC21
InChIInChI=1S/C32H61NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25(22-24-34)26-27-28(37-31(2,3)36-27)29-30(35-26)39-32(4,5)38-29/h25-30,33-34H,6-24H2,1-5H3/t25?,26-,27?,28?,29?,30?/m1/s1
InChIKeyGDHIUBLEGYLVSZ-KDINYYHNSA-N
MW555.84 g/mol
LogP6.99
Rot. Bonds21

About 3-(octadecylamino)-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-(octadecylamino)-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 5275367) has the molecular formula C32H61NO6 and a molecular weight of 555.84 g/mol. Its IUPAC name is 3-(octadecylamino)-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-(octadecylamino)-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 CID5275367
Molecular FormulaC32H61NO6
Molecular Weight555.84 g/mol
Exact Mass555.45
IUPAC Name3-(octadecylamino)-3-[(8R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCNC(CCO)[C@H]1OC2OC(C)(C)OC2C2OC(C)(C)OC21
InChIInChI=1S/C32H61NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25(22-24-34)26-27-28(37-31(2,3)36-27)29-30(35-26)39-32(4,5)38-29/h25-30,33-34H,6-24H2,1-5H3/t25?,26-,27?,28?,29?,30?/m1/s1
InChIKeyGDHIUBLEGYLVSZ-KDINYYHNSA-N
XLogP6.99
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.84
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(octadecylamino)-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-(octadecylamino)-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 5275367) is 3-(octadecylamino)-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-(octadecylamino)-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-(octadecylamino)-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 CCCCCCCCCCCCCCCCCCNC(CCO)[C@H]1OC2OC(C)(C)OC2C2OC(C)(C)OC21.
What is the InChIKey of 3-(octadecylamino)-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 GDHIUBLEGYLVSZ-KDINYYHNSA-N. The full InChI is InChI=1S/C32H61NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25(22-24-34)26-27-28(37-31(2,3)36-27)29-30(35-26)39-32(4,5)38-29/h25-30,33-34H,6-24H2,1-5H3/t25?,26-,27?,28?,29?,30?/m1/s1.
What are the key properties of 3-(octadecylamino)-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-(octadecylamino)-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 555.84 g/mol, XLogP of 6.99, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadecylamino)-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 5275367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).