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

C14H26O7 — CID 101360009

IUPAC[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(15)20-8-9-11(16)12(17)13(18)14(19)21-9/h9,11-14,16-19H,2-8H2,1H3/t9-,11-,12-,13-,14-/m1/s1
InChIKeyZLDMSVMGGVMZGO-DKTYCGPESA-N
MW306.36 g/mol
LogP-0.31
Rot. Bonds8

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

[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate (PubChem CID 101360009) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
PubChem CID101360009
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(15)20-8-9-11(16)12(17)13(18)14(19)21-9/h9,11-14,16-19H,2-8H2,1H3/t9-,11-,12-,13-,14-/m1/s1
InChIKeyZLDMSVMGGVMZGO-DKTYCGPESA-N
XLogP-0.31
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-0.31
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,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(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,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
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate (CID 101360009) is [(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate?
The InChIKey is ZLDMSVMGGVMZGO-DKTYCGPESA-N. The full InChI is InChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(15)20-8-9-11(16)12(17)13(18)14(19)21-9/h9,11-14,16-19H,2-8H2,1H3/t9-,11-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate?
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate has a molecular weight of 306.36 g/mol, XLogP of -0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate is sourced from PubChem (CID 101360009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).