(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol

C22H42O5 — CID 70872745

IUPAC(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol
SMILESCC(=CCCCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H42O5/c1-16(2)9-7-11-18(4)13-8-12-17(3)10-5-6-14-26-22-21(25)20(24)19(23)15-27-22/h10,16,18-25H,5-9,11-15H2,1-4H3/t18?,19-,20+,21-,22+/m1/s1
InChIKeyLUPVCULDNNCEBO-DSBNJHONSA-N
MW386.57 g/mol
LogP3.80
Rot. Bonds13

About (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol

(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol (PubChem CID 70872745) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol
PubChem CID70872745
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol
SMILESCC(=CCCCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H42O5/c1-16(2)9-7-11-18(4)13-8-12-17(3)10-5-6-14-26-22-21(25)20(24)19(23)15-27-22/h10,16,18-25H,5-9,11-15H2,1-4H3/t18?,19-,20+,21-,22+/m1/s1
InChIKeyLUPVCULDNNCEBO-DSBNJHONSA-N
XLogP3.80
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol (CID 70872745) is (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol is CC(=CCCCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CCCC(C)CCCC(C)C.
What is the InChIKey of (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol?
The InChIKey is LUPVCULDNNCEBO-DSBNJHONSA-N. The full InChI is InChI=1S/C22H42O5/c1-16(2)9-7-11-18(4)13-8-12-17(3)10-5-6-14-26-22-21(25)20(24)19(23)15-27-22/h10,16,18-25H,5-9,11-15H2,1-4H3/t18?,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol has a molecular weight of 386.57 g/mol, XLogP of 3.80, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol is sourced from PubChem (CID 70872745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).