[(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate

C9H16O4 — CID 134858773

IUPAC[(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C9H16O4/c1-4-5-8(13-7(3)11)9(12)6(2)10/h4,6,8-10,12H,1,5H2,2-3H3/t6-,8-,9+/m1/s1
InChIKeyIKLXQZZXUQVPLN-VDAHYXPESA-N
MW188.22 g/mol
LogP0.24
Rot. Bonds5

About [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate

[(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate (PubChem CID 134858773) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate
PubChem CID134858773
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name[(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C9H16O4/c1-4-5-8(13-7(3)11)9(12)6(2)10/h4,6,8-10,12H,1,5H2,2-3H3/t6-,8-,9+/m1/s1
InChIKeyIKLXQZZXUQVPLN-VDAHYXPESA-N
XLogP0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
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 [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate?
The IUPAC name of [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate (CID 134858773) is [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate.
What is the SMILES notation for [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate?
The canonical SMILES for [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate is C=CC[C@@H](OC(C)=O)[C@@H](O)[C@@H](C)O.
What is the InChIKey of [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate?
The InChIKey is IKLXQZZXUQVPLN-VDAHYXPESA-N. The full InChI is InChI=1S/C9H16O4/c1-4-5-8(13-7(3)11)9(12)6(2)10/h4,6,8-10,12H,1,5H2,2-3H3/t6-,8-,9+/m1/s1.
What are the key properties of [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate?
[(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate has a molecular weight of 188.22 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6R)-5,6-dihydroxyhept-1-en-4-yl] acetate is sourced from PubChem (CID 134858773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).