(2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one

C16H28O4 — CID 88930954

IUPAC(2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one
SMILESCO[C@@H]1C(=O)CC[C@@](C)(O)[C@H]1C1(C)O[C@@H]1CCC(C)C
InChIInChI=1S/C16H28O4/c1-10(2)6-7-12-16(4,20-12)14-13(19-5)11(17)8-9-15(14,3)18/h10,12-14,18H,6-9H2,1-5H3/t12-,13-,14+,15-,16?/m1/s1
InChIKeyMGNIHGWEKKUKRR-IWQYDBTJSA-N
MW284.40 g/mol
LogP2.33
Rot. Bonds5

About (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one

(2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one (PubChem CID 88930954) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one
PubChem CID88930954
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one
SMILESCO[C@@H]1C(=O)CC[C@@](C)(O)[C@H]1C1(C)O[C@@H]1CCC(C)C
InChIInChI=1S/C16H28O4/c1-10(2)6-7-12-16(4,20-12)14-13(19-5)11(17)8-9-15(14,3)18/h10,12-14,18H,6-9H2,1-5H3/t12-,13-,14+,15-,16?/m1/s1
InChIKeyMGNIHGWEKKUKRR-IWQYDBTJSA-N
XLogP2.33
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one?
The IUPAC name of (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one (CID 88930954) is (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one is CO[C@@H]1C(=O)CC[C@@](C)(O)[C@H]1C1(C)O[C@@H]1CCC(C)C.
What is the InChIKey of (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one?
The InChIKey is MGNIHGWEKKUKRR-IWQYDBTJSA-N. The full InChI is InChI=1S/C16H28O4/c1-10(2)6-7-12-16(4,20-12)14-13(19-5)11(17)8-9-15(14,3)18/h10,12-14,18H,6-9H2,1-5H3/t12-,13-,14+,15-,16?/m1/s1.
What are the key properties of (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one?
(2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one has a molecular weight of 284.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one is sourced from PubChem (CID 88930954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).