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

C14H26O8 — CID 10805778

IUPAC[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate
SMILESCCCCCCC(O)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26O8/c1-2-3-4-5-6-8(15)13(19)21-7-9-10(16)11(17)12(18)14(20)22-9/h8-12,14-18,20H,2-7H2,1H3/t8?,9-,10-,11+,12-,14?/m1/s1
InChIKeyWEUIJOHZEVRLJQ-RRUHINLFSA-N
MW322.35 g/mol
LogP-1.34
Rot. Bonds8

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

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate (PubChem CID 10805778) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate
PubChem CID10805778
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate
SMILESCCCCCCC(O)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26O8/c1-2-3-4-5-6-8(15)13(19)21-7-9-10(16)11(17)12(18)14(20)22-9/h8-12,14-18,20H,2-7H2,1H3/t8?,9-,10-,11+,12-,14?/m1/s1
InChIKeyWEUIJOHZEVRLJQ-RRUHINLFSA-N
XLogP-1.34
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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,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
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-heptyl-N-methylcarbamate
CID 90985973
[(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 (2R,3R)-3-hydroxy-2-methyloctadecanoate
CID 101434373
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate (CID 10805778) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate is CCCCCCC(O)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate?
The InChIKey is WEUIJOHZEVRLJQ-RRUHINLFSA-N. The full InChI is InChI=1S/C14H26O8/c1-2-3-4-5-6-8(15)13(19)21-7-9-10(16)11(17)12(18)14(20)22-9/h8-12,14-18,20H,2-7H2,1H3/t8?,9-,10-,11+,12-,14?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate?
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate has a molecular weight of 322.35 g/mol, XLogP of -1.34, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate is sourced from PubChem (CID 10805778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).