bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate

C14H22O16 — CID 174160033

IUPACbis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
SMILESO=C(O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22O16/c15-1-3-5(17)7(19)9(21)13(25,27-3)29-11(23)12(24)30-14(26)10(22)8(20)6(18)4(2-16)28-14/h3-10,15-22,25-26H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,13+,14+/m1/s1
InChIKeyQYTFUUVSGUAOSG-MWMBEVJHSA-N
MW446.31 g/mol
LogP-7.69
Rot. Bonds4

About bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate

bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate (PubChem CID 174160033) has the molecular formula C14H22O16 and a molecular weight of 446.31 g/mol. Its IUPAC name is bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate.

Molecular Properties

Compound Namebis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
PubChem CID174160033
Molecular FormulaC14H22O16
Molecular Weight446.31 g/mol
Exact Mass446.09
IUPAC Namebis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
SMILESO=C(O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22O16/c15-1-3-5(17)7(19)9(21)13(25,27-3)29-11(23)12(24)30-14(26)10(22)8(20)6(18)4(2-16)28-14/h3-10,15-22,25-26H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,13+,14+/m1/s1
InChIKeyQYTFUUVSGUAOSG-MWMBEVJHSA-N
XLogP-7.69
TPSA273.36 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.31
LogP ≤ 5-7.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate
CID 142714224
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 141311551
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
CID 140550027
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 175420137
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid
CID 166033866
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671

Frequently Asked Questions

What is the IUPAC name of bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate?
The IUPAC name of bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate (CID 174160033) is bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate.
What is the SMILES notation for bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate?
The canonical SMILES for bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate is O=C(O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate?
The InChIKey is QYTFUUVSGUAOSG-MWMBEVJHSA-N. The full InChI is InChI=1S/C14H22O16/c15-1-3-5(17)7(19)9(21)13(25,27-3)29-11(23)12(24)30-14(26)10(22)8(20)6(18)4(2-16)28-14/h3-10,15-22,25-26H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,13+,14+/m1/s1.
What are the key properties of bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate?
bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate has a molecular weight of 446.31 g/mol, XLogP of -7.69, 4 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate is sourced from PubChem (CID 174160033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).