bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate

C26H40O14 — CID 139077583

IUPACbis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate
SMILESO.O.OC1C(O)[C@@H](O)C(O)(Cc2ccccc2)[C@@H](O)[C@@H]1O.OC1[C@@H](O)[C@H](O)C(O)(Cc2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/2C13H18O6.2H2O/c2*14-8-9(15)11(17)13(19,12(18)10(8)16)6-7-4-2-1-3-5-7;;/h2*1-5,8-12,14-19H,6H2;2*1H2/t8?,9-,10?,11+,12-,13?;8?,9-,10+,11+,12-,13?;;/m1.../s1
InChIKeyAQJCBOWGQQVKON-FDOFQBKUSA-N
MW576.59 g/mol
LogP-6.09
Rot. Bonds4

About bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate

bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate (PubChem CID 139077583) has the molecular formula C26H40O14 and a molecular weight of 576.59 g/mol. Its IUPAC name is bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate.

Molecular Properties

Compound Namebis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate
PubChem CID139077583
Molecular FormulaC26H40O14
Molecular Weight576.59 g/mol
Exact Mass576.24
IUPAC Namebis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate
SMILESO.O.OC1C(O)[C@@H](O)C(O)(Cc2ccccc2)[C@@H](O)[C@@H]1O.OC1[C@@H](O)[C@H](O)C(O)(Cc2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/2C13H18O6.2H2O/c2*14-8-9(15)11(17)13(19,12(18)10(8)16)6-7-4-2-1-3-5-7;;/h2*1-5,8-12,14-19H,6H2;2*1H2/t8?,9-,10?,11+,12-,13?;8?,9-,10+,11+,12-,13?;;/m1.../s1
InChIKeyAQJCBOWGQQVKON-FDOFQBKUSA-N
XLogP-6.09
TPSA305.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 5-6.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S,3R,4R,5S,6R)-5-benzyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 57206104
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CID 163366047
(2R,3S,4S,5S)-4-benzyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 174840135
(2R,3S,4R,5S,6S)-3-benzyl-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 70189046
(1S,2R,4R,5R)-1,2,3,4,5-pentabenzylcyclohexane-1,2,3,4,5,6-hexol
CID 67924333
(1R,2R,3R,4R,5R)-2-benzyl-3-chloro-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 57024548
(2S,3S,5S,6S)-4-benzyl-3,5-dimethyl-2,6-diphenylpiperidin-4-ol
CID 7243060
(3S,4R,5S)-2-benzyl-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 142629851
(2S,3S,4R,5S)-6-amino-6-benzyl-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141389802
(2R,3S,5S,6S)-4-benzyl-1,3,5-trimethyl-2,6-diphenylpiperidin-4-ol
CID 7358357
(2R,3R,4S,5S,6S)-3-benzyl-2-bromo-6-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]oxane-3,4,5-triol
CID 57220767
(2S,3S,5R,6R)-4-benzyl-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-ol
CID 7112352

Frequently Asked Questions

What is the IUPAC name of bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate?
The IUPAC name of bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate (CID 139077583) is bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate.
What is the SMILES notation for bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate?
The canonical SMILES for bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate is O.O.OC1C(O)[C@@H](O)C(O)(Cc2ccccc2)[C@@H](O)[C@@H]1O.OC1[C@@H](O)[C@H](O)C(O)(Cc2ccccc2)[C@H](O)[C@H]1O.
What is the InChIKey of bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate?
The InChIKey is AQJCBOWGQQVKON-FDOFQBKUSA-N. The full InChI is InChI=1S/2C13H18O6.2H2O/c2*14-8-9(15)11(17)13(19,12(18)10(8)16)6-7-4-2-1-3-5-7;;/h2*1-5,8-12,14-19H,6H2;2*1H2/t8?,9-,10?,11+,12-,13?;8?,9-,10+,11+,12-,13?;;/m1.../s1.
What are the key properties of bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate?
bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate has a molecular weight of 576.59 g/mol, XLogP of -6.09, 4 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3S,5R,6S)-1-benzylcyclohexane-1,2,3,4,5,6-hexol);dihydrate is sourced from PubChem (CID 139077583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).