(3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one

C58H114O6 — CID 150906387

IUPAC(3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one
SMILESCC(C)(C)CCCCCCCCCOC[C@H]1OC(=O)[C@H](OCCCCCCCCCC(C)(C)C)[C@@H](OCCCCCCCCCC(C)(C)C)[C@@H]1OCCCCCCCCCC(C)(C)C
InChIInChI=1S/C58H114O6/c1-55(2,3)41-33-25-17-13-21-29-37-45-60-49-50-51(61-46-38-30-22-14-18-26-34-42-56(4,5)6)52(62-47-39-31-23-15-19-27-35-43-57(7,8)9)53(54(59)64-50)63-48-40-32-24-16-20-28-36-44-58(10,11)12/h50-53H,13-49H2,1-12H3/t50-,51-,52+,53-/m1/s1
InChIKeyLBBKOKRGISWTAE-GRIIBBEISA-N
MW907.54 g/mol
LogP17.75
Rot. Bonds41

About (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one

(3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one (PubChem CID 150906387) has the molecular formula C58H114O6 and a molecular weight of 907.54 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one
PubChem CID150906387
Molecular FormulaC58H114O6
Molecular Weight907.54 g/mol
Exact Mass906.86
IUPAC Name(3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one
SMILESCC(C)(C)CCCCCCCCCOC[C@H]1OC(=O)[C@H](OCCCCCCCCCC(C)(C)C)[C@@H](OCCCCCCCCCC(C)(C)C)[C@@H]1OCCCCCCCCCC(C)(C)C
InChIInChI=1S/C58H114O6/c1-55(2,3)41-33-25-17-13-21-29-37-45-60-49-50-51(61-46-38-30-22-14-18-26-34-42-56(4,5)6)52(62-47-39-31-23-15-19-27-35-43-57(7,8)9)53(54(59)64-50)63-48-40-32-24-16-20-28-36-44-58(10,11)12/h50-53H,13-49H2,1-12H3/t50-,51-,52+,53-/m1/s1
InChIKeyLBBKOKRGISWTAE-GRIIBBEISA-N
XLogP17.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.54
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate
CID 134940377
[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
CID 146168300
Methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate
CID 20624699
Heptadecyl 4,5-di(octadecanoyloxy)-6-(octadecanoyloxymethyl)oxane-3-carboxylate
CID 53797448
methyl (2S,4R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 57940240
(2,3,4,5-Tetraacetyloxy-7-methyl-6-oxooctyl) acetate
CID 57954463
actinium;methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 59078241
methyl (2S,3S,4R,5R,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 59078242
actinium;methyl (2S,6S)-6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 59886270
ethyl 2-[(2S,3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
CID 71088532
(3R,4S,5S,6R)-3,4,5-tributoxy-6-[(1R)-1-butoxyethyl]oxan-2-one
CID 89861892
(3R,4S,5S,6R)-3,4,5-tributoxy-6-[(1R)-1-butoxypropyl]oxan-2-one
CID 89861908

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one (CID 150906387) is (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one is CC(C)(C)CCCCCCCCCOC[C@H]1OC(=O)[C@H](OCCCCCCCCCC(C)(C)C)[C@@H](OCCCCCCCCCC(C)(C)C)[C@@H]1OCCCCCCCCCC(C)(C)C.
What is the InChIKey of (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one?
The InChIKey is LBBKOKRGISWTAE-GRIIBBEISA-N. The full InChI is InChI=1S/C58H114O6/c1-55(2,3)41-33-25-17-13-21-29-37-45-60-49-50-51(61-46-38-30-22-14-18-26-34-42-56(4,5)6)52(62-47-39-31-23-15-19-27-35-43-57(7,8)9)53(54(59)64-50)63-48-40-32-24-16-20-28-36-44-58(10,11)12/h50-53H,13-49H2,1-12H3/t50-,51-,52+,53-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one?
(3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one has a molecular weight of 907.54 g/mol, XLogP of 17.75, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,4,5-tris(10,10-dimethylundecoxy)-6-(10,10-dimethylundecoxymethyl)oxan-2-one is sourced from PubChem (CID 150906387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).