bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium

C12H24O14Ti — CID 132993109

IUPACbis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ti]
InChIInChI=1S/2C6H12O7.Ti/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/t2*2-,3-,4+,5-;/m11./s1
InChIKeyVXZUWDWQOVWHAJ-IYEMJOQQSA-N
MW440.18 g/mol
LogP-6.99
Rot. Bonds10

About bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium

bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium (PubChem CID 132993109) has the molecular formula C12H24O14Ti and a molecular weight of 440.18 g/mol. Its IUPAC name is bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium.

Molecular Properties

Compound Namebis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
PubChem CID132993109
Molecular FormulaC12H24O14Ti
Molecular Weight440.18 g/mol
Exact Mass440.06
IUPAC Namebis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ti]
InChIInChI=1S/2C6H12O7.Ti/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/t2*2-,3-,4+,5-;/m11./s1
InChIKeyVXZUWDWQOVWHAJ-IYEMJOQQSA-N
XLogP-6.99
TPSA276.90 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.18
LogP ≤ 5-6.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
actinium;2,3,4,5,6-pentahydroxyhexanoic acid
CID 22966554

Frequently Asked Questions

What is the IUPAC name of bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium?
The IUPAC name of bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium (CID 132993109) is bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium.
What is the SMILES notation for bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium?
The canonical SMILES for bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium is O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ti].
What is the InChIKey of bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium?
The InChIKey is VXZUWDWQOVWHAJ-IYEMJOQQSA-N. The full InChI is InChI=1S/2C6H12O7.Ti/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/t2*2-,3-,4+,5-;/m11./s1.
What are the key properties of bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium?
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium has a molecular weight of 440.18 g/mol, XLogP of -6.99, 10 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium is sourced from PubChem (CID 132993109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).