2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C38H64O16 — CID 78052369

IUPAC2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3
InChIKeyOEOWMDSFDQHCFJ-UHFFFAOYSA-N
MW776.91 g/mol
LogP-0.40
Rot. Bonds19

About 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 78052369) has the molecular formula C38H64O16 and a molecular weight of 776.91 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID78052369
Molecular FormulaC38H64O16
Molecular Weight776.91 g/mol
Exact Mass776.42
IUPAC Name2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3
InChIKeyOEOWMDSFDQHCFJ-UHFFFAOYSA-N
XLogP-0.40
TPSA257.68 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.91
LogP ≤ 5-0.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

Decaprenoxanthin diglucoside
CID 102303870
Npc15343
CID 14610541
Loquatifolin A
CID 131751016
Capsianoside I
CID 56776259
(R)-Linalyl beta-vicianoside
CID 23815399
Neohancoside A
CID 131802
Geranyl beta-primeveroside
CID 6443689
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 131750855
Capsianoside IV
CID 131751076
Lyciumoside III
CID 131752673
Capsianoside II
CID 21672514
Lyciumoside I
CID 10326675

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 78052369) is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is OEOWMDSFDQHCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3.
What are the key properties of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 776.91 g/mol, XLogP of -0.40, 19 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 78052369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).