3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one

C16H26O6 — CID 143318236

IUPAC3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
SMILESCOC1C(=O)CCC(O)(CO)C1(O)C1(C)OC1CC=C(C)C
InChIInChI=1S/C16H26O6/c1-10(2)5-6-12-14(3,22-12)16(20)13(21-4)11(18)7-8-15(16,19)9-17/h5,12-13,17,19-20H,6-9H2,1-4H3
InChIKeyOLQNHZLDXJTLCB-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.33
Rot. Bonds5

About 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one

3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one (PubChem CID 143318236) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
PubChem CID143318236
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
SMILESCOC1C(=O)CCC(O)(CO)C1(O)C1(C)OC1CC=C(C)C
InChIInChI=1S/C16H26O6/c1-10(2)5-6-12-14(3,22-12)16(20)13(21-4)11(18)7-8-15(16,19)9-17/h5,12-13,17,19-20H,6-9H2,1-4H3
InChIKeyOLQNHZLDXJTLCB-UHFFFAOYSA-N
XLogP0.33
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one?
The IUPAC name of 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one (CID 143318236) is 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one.
What is the SMILES notation for 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one?
The canonical SMILES for 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one is COC1C(=O)CCC(O)(CO)C1(O)C1(C)OC1CC=C(C)C.
What is the InChIKey of 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one?
The InChIKey is OLQNHZLDXJTLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-10(2)5-6-12-14(3,22-12)16(20)13(21-4)11(18)7-8-15(16,19)9-17/h5,12-13,17,19-20H,6-9H2,1-4H3.
What are the key properties of 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one?
3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one has a molecular weight of 314.38 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(hydroxymethyl)-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one is sourced from PubChem (CID 143318236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).