1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one

C15H26O6 — CID 12875118

IUPAC1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
SMILESCC(=O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O
InChIInChI=1S/C15H26O6/c1-7(16)4-11-14(19)13(18)10(6-20-11)5-12-15(21-12)8(2)9(3)17/h8-15,17-19H,4-6H2,1-3H3
InChIKeyFWNBMCYZGYWFKO-UHFFFAOYSA-N
MW302.37 g/mol
LogP-0.12
Rot. Bonds6

About 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one

1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one (PubChem CID 12875118) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
PubChem CID12875118
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
SMILESCC(=O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O
InChIInChI=1S/C15H26O6/c1-7(16)4-11-14(19)13(18)10(6-20-11)5-12-15(21-12)8(2)9(3)17/h8-15,17-19H,4-6H2,1-3H3
InChIKeyFWNBMCYZGYWFKO-UHFFFAOYSA-N
XLogP-0.12
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The IUPAC name of 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one (CID 12875118) is 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The canonical SMILES for 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one is CC(=O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O.
What is the InChIKey of 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
The InChIKey is FWNBMCYZGYWFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-7(16)4-11-14(19)13(18)10(6-20-11)5-12-15(21-12)8(2)9(3)17/h8-15,17-19H,4-6H2,1-3H3.
What are the key properties of 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one?
1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one has a molecular weight of 302.37 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-one is sourced from PubChem (CID 12875118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).