tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C57H106O29 — CID 162211986

IUPACtetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.COC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.OCCOCCCCOCCO
InChIInChI=1S/4C10H18O5.C9H16O5.C8H18O4/c4*1-3-13-4-10-5-14-9(15-10)6(2)7(11)8(10)12;1-5-6(10)7(11)9(3-12-2)4-13-8(5)14-9;9-3-7-11-5-1-2-6-12-8-4-10/h4*6-9,11-12H,3-5H2,1-2H3;5-8,10-11H,3-4H2,1-2H3;9-10H,1-8H2/t4*6-,7-,8-,9+,10+;5-,6-,7-,8+,9+;/m11111./s1
InChIKeyZSYUIFFBVYVMTR-SEWXGSSFSA-N
MW1255.45 g/mol
LogP-3.08
Rot. Bonds23

About tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 162211986) has the molecular formula C57H106O29 and a molecular weight of 1255.45 g/mol. Its IUPAC name is tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Nametetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID162211986
Molecular FormulaC57H106O29
Molecular Weight1255.45 g/mol
Exact Mass1254.68
IUPAC Nametetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.COC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.OCCOCCCCOCCO
InChIInChI=1S/4C10H18O5.C9H16O5.C8H18O4/c4*1-3-13-4-10-5-14-9(15-10)6(2)7(11)8(10)12;1-5-6(10)7(11)9(3-12-2)4-13-8(5)14-9;9-3-7-11-5-1-2-6-12-8-4-10/h4*6-9,11-12H,3-5H2,1-2H3;5-8,10-11H,3-4H2,1-2H3;9-10H,1-8H2/t4*6-,7-,8-,9+,10+;5-,6-,7-,8+,9+;/m11111./s1
InChIKeyZSYUIFFBVYVMTR-SEWXGSSFSA-N
XLogP-3.08
TPSA399.67 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.45
LogP ≤ 5-3.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 162211986) is tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.CCOC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.COC[C@@]12CO[C@@H](O1)[C@H](C)[C@@H](O)[C@H]2O.OCCOCCCCOCCO.
What is the InChIKey of tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is ZSYUIFFBVYVMTR-SEWXGSSFSA-N. The full InChI is InChI=1S/4C10H18O5.C9H16O5.C8H18O4/c4*1-3-13-4-10-5-14-9(15-10)6(2)7(11)8(10)12;1-5-6(10)7(11)9(3-12-2)4-13-8(5)14-9;9-3-7-11-5-1-2-6-12-8-4-10/h4*6-9,11-12H,3-5H2,1-2H3;5-8,10-11H,3-4H2,1-2H3;9-10H,1-8H2/t4*6-,7-,8-,9+,10+;5-,6-,7-,8+,9+;/m11111./s1.
What are the key properties of tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 1255.45 g/mol, XLogP of -3.08, 23 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 162211986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).