(3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol

C8H17NO3 — CID 11116571

IUPAC(3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol
SMILESC=C(CCO)[C@@H](N)[C@H](O)CCO
InChIInChI=1S/C8H17NO3/c1-6(2-4-10)8(9)7(12)3-5-11/h7-8,10-12H,1-5,9H2/t7-,8-/m1/s1
InChIKeyNWWSPUWSBOULKY-HTQZYQBOSA-N
MW175.23 g/mol
LogP-1.00
Rot. Bonds6

About (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol

(3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol (PubChem CID 11116571) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol.

Molecular Properties

Compound Name(3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol
PubChem CID11116571
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name(3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol
SMILESC=C(CCO)[C@@H](N)[C@H](O)CCO
InChIInChI=1S/C8H17NO3/c1-6(2-4-10)8(9)7(12)3-5-11/h7-8,10-12H,1-5,9H2/t7-,8-/m1/s1
InChIKeyNWWSPUWSBOULKY-HTQZYQBOSA-N
XLogP-1.00
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol?
The IUPAC name of (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol (CID 11116571) is (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol.
What is the SMILES notation for (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol?
The canonical SMILES for (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol is C=C(CCO)[C@@H](N)[C@H](O)CCO.
What is the InChIKey of (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol?
The InChIKey is NWWSPUWSBOULKY-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H17NO3/c1-6(2-4-10)8(9)7(12)3-5-11/h7-8,10-12H,1-5,9H2/t7-,8-/m1/s1.
What are the key properties of (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol?
(3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol has a molecular weight of 175.23 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-5-methylideneheptane-1,3,7-triol is sourced from PubChem (CID 11116571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).