6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid

C12H22O6 — CID 86289773

IUPAC6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C12H22O6/c1-8-9(13)7-10(14)12(18-8)17-6-4-2-3-5-11(15)16/h8-10,12-14H,2-7H2,1H3,(H,15,16)/t8-,9+,10+,12+/m0/s1
InChIKeyOEQPWGGFCAQFGJ-BTQIBKBOSA-N
MW262.30 g/mol
LogP0.50
Rot. Bonds7

About 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid

6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid (PubChem CID 86289773) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid
PubChem CID86289773
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C12H22O6/c1-8-9(13)7-10(14)12(18-8)17-6-4-2-3-5-11(15)16/h8-10,12-14H,2-7H2,1H3,(H,15,16)/t8-,9+,10+,12+/m0/s1
InChIKeyOEQPWGGFCAQFGJ-BTQIBKBOSA-N
XLogP0.50
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid?
The IUPAC name of 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid (CID 86289773) is 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid?
The canonical SMILES for 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid is C[C@@H]1O[C@@H](OCCCCCC(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid?
The InChIKey is OEQPWGGFCAQFGJ-BTQIBKBOSA-N. The full InChI is InChI=1S/C12H22O6/c1-8-9(13)7-10(14)12(18-8)17-6-4-2-3-5-11(15)16/h8-10,12-14H,2-7H2,1H3,(H,15,16)/t8-,9+,10+,12+/m0/s1.
What are the key properties of 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid?
6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid has a molecular weight of 262.30 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 86289773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).