(1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol

C12H24O8 — CID 11483321

IUPAC(1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol
SMILESC[C@@H](O)[C@@H](O)[C@@H](O)C[C@H](O)[C@@]1(O)C[C@@H](O)C(O)O[C@@H]1C
InChIInChI=1S/C12H24O8/c1-5(13)10(17)7(14)3-9(16)12(19)4-8(15)11(18)20-6(12)2/h5-11,13-19H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10-,11?,12-/m1/s1
InChIKeyCOAMNWKAJPDNHU-LPLXUCFQSA-N
MW296.32 g/mol
LogP-2.94
Rot. Bonds5

About (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol

(1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol (PubChem CID 11483321) has the molecular formula C12H24O8 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol.

Molecular Properties

Compound Name(1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol
PubChem CID11483321
Molecular FormulaC12H24O8
Molecular Weight296.32 g/mol
Exact Mass296.15
IUPAC Name(1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol
SMILESC[C@@H](O)[C@@H](O)[C@@H](O)C[C@H](O)[C@@]1(O)C[C@@H](O)C(O)O[C@@H]1C
InChIInChI=1S/C12H24O8/c1-5(13)10(17)7(14)3-9(16)12(19)4-8(15)11(18)20-6(12)2/h5-11,13-19H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10-,11?,12-/m1/s1
InChIKeyCOAMNWKAJPDNHU-LPLXUCFQSA-N
XLogP-2.94
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.32
LogP ≤ 5-2.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol?
The IUPAC name of (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol (CID 11483321) is (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol.
What is the SMILES notation for (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol?
The canonical SMILES for (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol is C[C@@H](O)[C@@H](O)[C@@H](O)C[C@H](O)[C@@]1(O)C[C@@H](O)C(O)O[C@@H]1C.
What is the InChIKey of (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol?
The InChIKey is COAMNWKAJPDNHU-LPLXUCFQSA-N. The full InChI is InChI=1S/C12H24O8/c1-5(13)10(17)7(14)3-9(16)12(19)4-8(15)11(18)20-6(12)2/h5-11,13-19H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10-,11?,12-/m1/s1.
What are the key properties of (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol?
(1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol has a molecular weight of 296.32 g/mol, XLogP of -2.94, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-1-[(2R,3S,5R)-3,5,6-trihydroxy-2-methyloxan-3-yl]hexane-1,3,4,5-tetrol is sourced from PubChem (CID 11483321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).