7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one

C13H24O6 — CID 177248438

IUPAC7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
SMILESCCC(=O)CCCCOC1OC(CO)CC(O)C1O
InChIInChI=1S/C13H24O6/c1-2-9(15)5-3-4-6-18-13-12(17)11(16)7-10(8-14)19-13/h10-14,16-17H,2-8H2,1H3
InChIKeyMLBKKROAKRDPCP-UHFFFAOYSA-N
MW276.33 g/mol
LogP-0.02
Rot. Bonds8

About 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one

7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (PubChem CID 177248438) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one.

Molecular Properties

Compound Name7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
PubChem CID177248438
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
SMILESCCC(=O)CCCCOC1OC(CO)CC(O)C1O
InChIInChI=1S/C13H24O6/c1-2-9(15)5-3-4-6-18-13-12(17)11(16)7-10(8-14)19-13/h10-14,16-17H,2-8H2,1H3
InChIKeyMLBKKROAKRDPCP-UHFFFAOYSA-N
XLogP-0.02
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(hydroxymethyl)-2-pentoxyoxane-3,4-diol
CID 91600064
(2S,3S,4S,6R)-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 93090180
methyl 9-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70186866
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 178052000
19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
CID 162822019
5-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 172627567
8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
CID 144528453
9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 144528411
3-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
CID 14331766
ethane;6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 143276488
heptadecyl-[4-[(3R)-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutyl]oxidanium;2-methylpropane;trifluoromethyl acetate
CID 145097695
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131310

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one?
The IUPAC name of 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (CID 177248438) is 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one.
What is the SMILES notation for 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one?
The canonical SMILES for 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one is CCC(=O)CCCCOC1OC(CO)CC(O)C1O.
What is the InChIKey of 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one?
The InChIKey is MLBKKROAKRDPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-2-9(15)5-3-4-6-18-13-12(17)11(16)7-10(8-14)19-13/h10-14,16-17H,2-8H2,1H3.
What are the key properties of 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one?
7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one has a molecular weight of 276.33 g/mol, XLogP of -0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one is sourced from PubChem (CID 177248438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).