(2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol

C16H25NO5 — CID 11716571

IUPAC(2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol
SMILESCC(C)(C)c1ccc(NC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C16H25NO5/c1-15(2,3)10-4-6-11(7-5-10)17-9-16(21)14(20)13(19)12(18)8-22-16/h4-7,12-14,17-21H,8-9H2,1-3H3/t12-,13-,14+,16-/m1/s1
InChIKeyMQOKLANHTVGOBP-HGTKMLMNSA-N
MW311.38 g/mol
LogP0.20
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol

(2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol (PubChem CID 11716571) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol
PubChem CID11716571
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name(2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol
SMILESCC(C)(C)c1ccc(NC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C16H25NO5/c1-15(2,3)10-4-6-11(7-5-10)17-9-16(21)14(20)13(19)12(18)8-22-16/h4-7,12-14,17-21H,8-9H2,1-3H3/t12-,13-,14+,16-/m1/s1
InChIKeyMQOKLANHTVGOBP-HGTKMLMNSA-N
XLogP0.20
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol (CID 11716571) is (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol is CC(C)(C)c1ccc(NC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol?
The InChIKey is MQOKLANHTVGOBP-HGTKMLMNSA-N. The full InChI is InChI=1S/C16H25NO5/c1-15(2,3)10-4-6-11(7-5-10)17-9-16(21)14(20)13(19)12(18)8-22-16/h4-7,12-14,17-21H,8-9H2,1-3H3/t12-,13-,14+,16-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol?
(2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol has a molecular weight of 311.38 g/mol, XLogP of 0.20, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(4-tert-butylanilino)methyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 11716571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).