4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol

C25H41NO11 — CID 71748911

IUPAC4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol
SMILESCC1(C)OC2[C@H]3OCC(O3)[C@H](OCC(CO[C@@H]3C4CO[C@H](O4)C4OC(C)(C)O[C@@H]43)NCCCCO)[C@@H]2O1
InChIInChI=1S/C25H41NO11/c1-24(2)34-18-16(14-11-30-22(32-14)20(18)36-24)28-9-13(26-7-5-6-8-27)10-29-17-15-12-31-23(33-15)21-19(17)35-25(3,4)37-21/h13-23,26-27H,5-12H2,1-4H3/t13?,14?,15?,16-,17+,18-,19+,20?,21?,22-,23+
InChIKeySNSVSWBVHRUWFW-UXDAAUNGSA-N
MW531.60 g/mol
LogP0.04
Rot. Bonds11

About 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol

4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol (PubChem CID 71748911) has the molecular formula C25H41NO11 and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol
PubChem CID71748911
Molecular FormulaC25H41NO11
Molecular Weight531.60 g/mol
Exact Mass531.27
IUPAC Name4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol
SMILESCC1(C)OC2[C@H]3OCC(O3)[C@H](OCC(CO[C@@H]3C4CO[C@H](O4)C4OC(C)(C)O[C@@H]43)NCCCCO)[C@@H]2O1
InChIInChI=1S/C25H41NO11/c1-24(2)34-18-16(14-11-30-22(32-14)20(18)36-24)28-9-13(26-7-5-6-8-27)10-29-17-15-12-31-23(33-15)21-19(17)35-25(3,4)37-21/h13-23,26-27H,5-12H2,1-4H3/t13?,14?,15?,16-,17+,18-,19+,20?,21?,22-,23+
InChIKeySNSVSWBVHRUWFW-UXDAAUNGSA-N
XLogP0.04
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

(4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl)oxy-trimethylsilane
CID 91696465
N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 11061385
(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 98453372
(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 10465447
7-methoxy-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
CID 533685
(3S)-3-(heptylamino)-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 11165532
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]oxan-2-yl]methyl acetate
CID 98453380
(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
3-[(6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 21158077
(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 11179371
(1R)-1-[(3aR,5R,6S,6aR)-6-[3-(dimethylamino)-2-hydroxypropoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11759052

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol?
The IUPAC name of 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol (CID 71748911) is 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol is CC1(C)OC2[C@H]3OCC(O3)[C@H](OCC(CO[C@@H]3C4CO[C@H](O4)C4OC(C)(C)O[C@@H]43)NCCCCO)[C@@H]2O1.
What is the InChIKey of 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol?
The InChIKey is SNSVSWBVHRUWFW-UXDAAUNGSA-N. The full InChI is InChI=1S/C25H41NO11/c1-24(2)34-18-16(14-11-30-22(32-14)20(18)36-24)28-9-13(26-7-5-6-8-27)10-29-17-15-12-31-23(33-15)21-19(17)35-25(3,4)37-21/h13-23,26-27H,5-12H2,1-4H3/t13?,14?,15?,16-,17+,18-,19+,20?,21?,22-,23+.
What are the key properties of 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol?
4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol has a molecular weight of 531.60 g/mol, XLogP of 0.04, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71748911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).