(2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one

C11H18O3 — CID 70097593

IUPAC(2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one
SMILESCC=C(C)[C@@H]1C(=O)CC[C@@H](O)[C@H]1OC
InChIInChI=1S/C11H18O3/c1-4-7(2)10-8(12)5-6-9(13)11(10)14-3/h4,9-11,13H,5-6H2,1-3H3/t9-,10-,11-/m1/s1
InChIKeyPKWXIXUICOFFBE-GMTAPVOTSA-N
MW198.26 g/mol
LogP1.31
Rot. Bonds2

About (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one

(2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one (PubChem CID 70097593) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one
PubChem CID70097593
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one
SMILESCC=C(C)[C@@H]1C(=O)CC[C@@H](O)[C@H]1OC
InChIInChI=1S/C11H18O3/c1-4-7(2)10-8(12)5-6-9(13)11(10)14-3/h4,9-11,13H,5-6H2,1-3H3/t9-,10-,11-/m1/s1
InChIKeyPKWXIXUICOFFBE-GMTAPVOTSA-N
XLogP1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one?
The IUPAC name of (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one (CID 70097593) is (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one.
What is the SMILES notation for (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one?
The canonical SMILES for (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one is CC=C(C)[C@@H]1C(=O)CC[C@@H](O)[C@H]1OC.
What is the InChIKey of (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one?
The InChIKey is PKWXIXUICOFFBE-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-7(2)10-8(12)5-6-9(13)11(10)14-3/h4,9-11,13H,5-6H2,1-3H3/t9-,10-,11-/m1/s1.
What are the key properties of (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one?
(2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-but-2-en-2-yl-4-hydroxy-3-methoxycyclohexan-1-one is sourced from PubChem (CID 70097593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).