(2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol

C19H38O6 — CID 174853596

IUPAC(2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol
SMILESCCCCCCCCCCCCO[C@]1(OCC)OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H38O6/c1-3-5-6-7-8-9-10-11-12-13-14-24-19(23-4-2)18(22)17(21)16(20)15-25-19/h16-18,20-22H,3-15H2,1-2H3/t16-,17+,18-,19+/m1/s1
InChIKeyBJMBPTWNTSKDAJ-HCXYKTFWSA-N
MW362.51 g/mol
LogP2.73
Rot. Bonds14

About (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol (PubChem CID 174853596) has the molecular formula C19H38O6 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol
PubChem CID174853596
Molecular FormulaC19H38O6
Molecular Weight362.51 g/mol
Exact Mass362.27
IUPAC Name(2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol
SMILESCCCCCCCCCCCCO[C@]1(OCC)OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H38O6/c1-3-5-6-7-8-9-10-11-12-13-14-24-19(23-4-2)18(22)17(21)16(20)15-25-19/h16-18,20-22H,3-15H2,1-2H3/t16-,17+,18-,19+/m1/s1
InChIKeyBJMBPTWNTSKDAJ-HCXYKTFWSA-N
XLogP2.73
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol (CID 174853596) is (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol is CCCCCCCCCCCCO[C@]1(OCC)OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol?
The InChIKey is BJMBPTWNTSKDAJ-HCXYKTFWSA-N. The full InChI is InChI=1S/C19H38O6/c1-3-5-6-7-8-9-10-11-12-13-14-24-19(23-4-2)18(22)17(21)16(20)15-25-19/h16-18,20-22H,3-15H2,1-2H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol?
(2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol has a molecular weight of 362.51 g/mol, XLogP of 2.73, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol is sourced from PubChem (CID 174853596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).