(3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol

C7H14O5 — CID 130978122

IUPAC(3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol
SMILESCC1(C)OC(O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H14O5/c1-7(2)5(10)3(8)4(9)6(11)12-7/h3-6,8-11H,1-2H3/t3-,4+,5-,6?/m1/s1
InChIKeyJXMNUDDLKRSCSG-IANNHFEVSA-N
MW178.18 g/mol
LogP-1.80
Rot. Bonds

About (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol

(3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol (PubChem CID 130978122) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol
PubChem CID130978122
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol
SMILESCC1(C)OC(O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H14O5/c1-7(2)5(10)3(8)4(9)6(11)12-7/h3-6,8-11H,1-2H3/t3-,4+,5-,6?/m1/s1
InChIKeyJXMNUDDLKRSCSG-IANNHFEVSA-N
XLogP-1.80
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol?
The IUPAC name of (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol (CID 130978122) is (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol.
What is the SMILES notation for (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol?
The canonical SMILES for (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol is CC1(C)OC(O)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol?
The InChIKey is JXMNUDDLKRSCSG-IANNHFEVSA-N. The full InChI is InChI=1S/C7H14O5/c1-7(2)5(10)3(8)4(9)6(11)12-7/h3-6,8-11H,1-2H3/t3-,4+,5-,6?/m1/s1.
What are the key properties of (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol?
(3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol has a molecular weight of 178.18 g/mol, XLogP of -1.80, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-6,6-dimethyloxane-2,3,4,5-tetrol is sourced from PubChem (CID 130978122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).