N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide

C13H27NO5 — CID 58201991

IUPACN-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide
SMILESCO[C@@H]([C@H](O)[C@H](O)CO)[C@H](CC(C)(C)C)NC(C)=O
InChIInChI=1S/C13H27NO5/c1-8(16)14-9(6-13(2,3)4)12(19-5)11(18)10(17)7-15/h9-12,15,17-18H,6-7H2,1-5H3,(H,14,16)/t9-,10+,11+,12+/m0/s1
InChIKeyDHPDSRKDKWDFKR-IRCOFANPSA-N
MW277.36 g/mol
LogP-0.34
Rot. Bonds7

About N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide

N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide (PubChem CID 58201991) has the molecular formula C13H27NO5 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide
PubChem CID58201991
Molecular FormulaC13H27NO5
Molecular Weight277.36 g/mol
Exact Mass277.19
IUPAC NameN-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide
SMILESCO[C@@H]([C@H](O)[C@H](O)CO)[C@H](CC(C)(C)C)NC(C)=O
InChIInChI=1S/C13H27NO5/c1-8(16)14-9(6-13(2,3)4)12(19-5)11(18)10(17)7-15/h9-12,15,17-18H,6-7H2,1-5H3,(H,14,16)/t9-,10+,11+,12+/m0/s1
InChIKeyDHPDSRKDKWDFKR-IRCOFANPSA-N
XLogP-0.34
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide?
The IUPAC name of N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide (CID 58201991) is N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide is CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](CC(C)(C)C)NC(C)=O.
What is the InChIKey of N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide?
The InChIKey is DHPDSRKDKWDFKR-IRCOFANPSA-N. The full InChI is InChI=1S/C13H27NO5/c1-8(16)14-9(6-13(2,3)4)12(19-5)11(18)10(17)7-15/h9-12,15,17-18H,6-7H2,1-5H3,(H,14,16)/t9-,10+,11+,12+/m0/s1.
What are the key properties of N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide?
N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide has a molecular weight of 277.36 g/mol, XLogP of -0.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R,6R,7R)-6,7,8-trihydroxy-5-methoxy-2,2-dimethyloctan-4-yl]acetamide is sourced from PubChem (CID 58201991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).