(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one

C9H16O4 — CID 57128049

IUPAC(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one
SMILESCC[C@H]1[C@@H](O)[C@H](C)C(=O)OC[C@@H]1O
InChIInChI=1S/C9H16O4/c1-3-6-7(10)4-13-9(12)5(2)8(6)11/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKeyBKWILXYSPRMOLN-YWIQKCBGSA-N
MW188.22 g/mol
LogP-0.07
Rot. Bonds1

About (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one

(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one (PubChem CID 57128049) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one.

Molecular Properties

Compound Name(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one
PubChem CID57128049
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one
SMILESCC[C@H]1[C@@H](O)[C@H](C)C(=O)OC[C@@H]1O
InChIInChI=1S/C9H16O4/c1-3-6-7(10)4-13-9(12)5(2)8(6)11/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKeyBKWILXYSPRMOLN-YWIQKCBGSA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one?
The IUPAC name of (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one (CID 57128049) is (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one.
What is the SMILES notation for (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one?
The canonical SMILES for (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one is CC[C@H]1[C@@H](O)[C@H](C)C(=O)OC[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one?
The InChIKey is BKWILXYSPRMOLN-YWIQKCBGSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-6-7(10)4-13-9(12)5(2)8(6)11/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7-,8-/m0/s1.
What are the key properties of (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one?
(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one has a molecular weight of 188.22 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one is sourced from PubChem (CID 57128049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).