(3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H36O7 — CID 87470475

IUPAC(3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCOOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-23-25-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17+,18?/m1/s1
InChIKeyZSRFPCCQGDHSPD-LPNAZMDGSA-N
MW364.48 g/mol
LogP1.66
Rot. Bonds14

About (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol

(3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 87470475) has the molecular formula C18H36O7 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID87470475
Molecular FormulaC18H36O7
Molecular Weight364.48 g/mol
Exact Mass364.25
IUPAC Name(3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCOOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-23-25-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17+,18?/m1/s1
InChIKeyZSRFPCCQGDHSPD-LPNAZMDGSA-N
XLogP1.66
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 87470475) is (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCOOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZSRFPCCQGDHSPD-LPNAZMDGSA-N. The full InChI is InChI=1S/C18H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-23-25-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17+,18?/m1/s1.
What are the key properties of (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 364.48 g/mol, XLogP of 1.66, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-2-dodecylperoxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 87470475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).