6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one

C46H82O21 — CID 160749721

IUPAC6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one
SMILESCC(C)CC(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)OCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C46H82O21/c1-27(2)18-46(64-24-33(52)14-8-11-17-63-45-30(5)39(55)42(58)36(21-49)67-45,25-59-22-31(50)12-6-9-15-61-43-28(3)37(53)40(56)34(19-47)65-43)26-60-23-32(51)13-7-10-16-62-44-29(4)38(54)41(57)35(20-48)66-44/h27-30,34-45,47-49,53-58H,6-26H2,1-5H3/t28?,29?,30?,34?,35?,36?,37-,38-,39-,40+,41+,42+,43-,44-,45-,46?/m1/s1
InChIKeyRWQQJFVSCXMYNM-ROTYEYOCSA-N
MW971.14 g/mol
LogP-0.69
Rot. Bonds34

About 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one

6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one (PubChem CID 160749721) has the molecular formula C46H82O21 and a molecular weight of 971.14 g/mol. Its IUPAC name is 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one.

Molecular Properties

Compound Name6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one
PubChem CID160749721
Molecular FormulaC46H82O21
Molecular Weight971.14 g/mol
Exact Mass970.53
IUPAC Name6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one
SMILESCC(C)CC(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)OCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C46H82O21/c1-27(2)18-46(64-24-33(52)14-8-11-17-63-45-30(5)39(55)42(58)36(21-49)67-45,25-59-22-31(50)12-6-9-15-61-43-28(3)37(53)40(56)34(19-47)65-43)26-60-23-32(51)13-7-10-16-62-44-29(4)38(54)41(57)35(20-48)66-44/h27-30,34-45,47-49,53-58H,6-26H2,1-5H3/t28?,29?,30?,34?,35?,36?,37-,38-,39-,40+,41+,42+,43-,44-,45-,46?/m1/s1
InChIKeyRWQQJFVSCXMYNM-ROTYEYOCSA-N
XLogP-0.69
TPSA316.35 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.14
LogP ≤ 5-0.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide
CID 162253447
[[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate
CID 159517850
N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide
CID 152822731
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide
CID 170429823
N-[[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxymethyl]-2-[2-[[2-[[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethylamino]-2-oxoethoxy]methyl]-3-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxobutoxy]-2-(propan-2-ylamino)propoxy]acetamide
CID 157147833
(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161341969
6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-propan-2-yloxyhexyl)hexanamide
CID 121310105
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
N-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-3-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-2-(propan-2-ylamino)propoxy]propanamide
CID 118053700
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163922444

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one?
The IUPAC name of 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one (CID 160749721) is 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one.
What is the SMILES notation for 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one?
The canonical SMILES for 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one is CC(C)CC(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)OCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.
What is the InChIKey of 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one?
The InChIKey is RWQQJFVSCXMYNM-ROTYEYOCSA-N. The full InChI is InChI=1S/C46H82O21/c1-27(2)18-46(64-24-33(52)14-8-11-17-63-45-30(5)39(55)42(58)36(21-49)67-45,25-59-22-31(50)12-6-9-15-61-43-28(3)37(53)40(56)34(19-47)65-43)26-60-23-32(51)13-7-10-16-62-44-29(4)38(54)41(57)35(20-48)66-44/h27-30,34-45,47-49,53-58H,6-26H2,1-5H3/t28?,29?,30?,34?,35?,36?,37-,38-,39-,40+,41+,42+,43-,44-,45-,46?/m1/s1.
What are the key properties of 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one?
6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one has a molecular weight of 971.14 g/mol, XLogP of -0.69, 34 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-4-methylpentoxy]hexan-2-one is sourced from PubChem (CID 160749721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).