[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate

C12H22O7 — CID 102094451

IUPAC[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O7/c1-2-3-4-5-8(13)18-6-7-9(14)10(15)11(16)12(17)19-7/h7,9-12,14-17H,2-6H2,1H3/t7-,9-,10+,11-,12+/m1/s1
InChIKeyZFTAESSULJOLGG-URYVQPGZSA-N
MW278.30 g/mol
LogP-1.09
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate (PubChem CID 102094451) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
PubChem CID102094451
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O7/c1-2-3-4-5-8(13)18-6-7-9(14)10(15)11(16)12(17)19-7/h7,9-12,14-17H,2-6H2,1H3/t7-,9-,10+,11-,12+/m1/s1
InChIKeyZFTAESSULJOLGG-URYVQPGZSA-N
XLogP-1.09
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 67315235
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
CID 10049011
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl decanoate
CID 67843310
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl octadecanoate
CID 11050316
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11614682
[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 102065058
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate (CID 102094451) is [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate?
The InChIKey is ZFTAESSULJOLGG-URYVQPGZSA-N. The full InChI is InChI=1S/C12H22O7/c1-2-3-4-5-8(13)18-6-7-9(14)10(15)11(16)12(17)19-7/h7,9-12,14-17H,2-6H2,1H3/t7-,9-,10+,11-,12+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate?
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate has a molecular weight of 278.30 g/mol, XLogP of -1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate is sourced from PubChem (CID 102094451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).