cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol

C30H60O21 — CID 158329736

IUPACcyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol
SMILESCC[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O.CC[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O.CC[C@H]1OC(OC)[C@H](O)[C@@H](O)C1O.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/3C8H16O5.C6H12O6/c1-3-4-5(9)6(10)7(11)8(12-2)13-4;2*1-2-4-6(10)8(12)7(11)5(3-9)13-4;7-1-2(8)4(10)6(12)5(11)3(1)9/h4-11H,3H2,1-2H3;2*4-12H,2-3H2,1H3;1-12H/t4-,5?,6+,7-,8?;2*4-,5?,6?,7+,8+;/m111./s1
InChIKeyGPVYGBNFEKOYBW-YSWZFRDTSA-N
MW756.79 g/mol
LogP-8.51
Rot. Bonds6

About cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol

cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol (PubChem CID 158329736) has the molecular formula C30H60O21 and a molecular weight of 756.79 g/mol. Its IUPAC name is cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Namecyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol
PubChem CID158329736
Molecular FormulaC30H60O21
Molecular Weight756.79 g/mol
Exact Mass756.36
IUPAC Namecyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol
SMILESCC[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O.CC[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O.CC[C@H]1OC(OC)[C@H](O)[C@@H](O)C1O.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/3C8H16O5.C6H12O6/c1-3-4-5(9)6(10)7(11)8(12-2)13-4;2*1-2-4-6(10)8(12)7(11)5(3-9)13-4;7-1-2(8)4(10)6(12)5(11)3(1)9/h4-11H,3H2,1-2H3;2*4-12H,2-3H2,1H3;1-12H/t4-,5?,6+,7-,8?;2*4-,5?,6?,7+,8+;/m111./s1
InChIKeyGPVYGBNFEKOYBW-YSWZFRDTSA-N
XLogP-8.51
TPSA380.83 Ų
H-Bond Donors17
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.79
LogP ≤ 5-8.51
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1021

Analyze cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol?
The IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol (CID 158329736) is cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol is CC[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O.CC[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O.CC[C@H]1OC(OC)[C@H](O)[C@@H](O)C1O.OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol?
The InChIKey is GPVYGBNFEKOYBW-YSWZFRDTSA-N. The full InChI is InChI=1S/3C8H16O5.C6H12O6/c1-3-4-5(9)6(10)7(11)8(12-2)13-4;2*1-2-4-6(10)8(12)7(11)5(3-9)13-4;7-1-2(8)4(10)6(12)5(11)3(1)9/h4-11H,3H2,1-2H3;2*4-12H,2-3H2,1H3;1-12H/t4-,5?,6+,7-,8?;2*4-,5?,6?,7+,8+;/m111./s1.
What are the key properties of cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol?
cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol has a molecular weight of 756.79 g/mol, XLogP of -8.51, 6 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 158329736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).