17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol

C28H56O5 — CID 141054594

IUPAC17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol
SMILESCCC(O)C(C)C1OC1CC(C)CCCC(C)CC(C)CCCC(C)(O)CCC(O)CCO
InChIInChI=1S/C28H56O5/c1-7-25(31)23(5)27-26(33-27)19-22(4)11-8-10-20(2)18-21(3)12-9-15-28(6,32)16-13-24(30)14-17-29/h20-27,29-32H,7-19H2,1-6H3
InChIKeyBAYFCABBDYDJQM-UHFFFAOYSA-N
MW472.75 g/mol
LogP5.46
Rot. Bonds20

About 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol

17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol (PubChem CID 141054594) has the molecular formula C28H56O5 and a molecular weight of 472.75 g/mol. Its IUPAC name is 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol.

Molecular Properties

Compound Name17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol
PubChem CID141054594
Molecular FormulaC28H56O5
Molecular Weight472.75 g/mol
Exact Mass472.41
IUPAC Name17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol
SMILESCCC(O)C(C)C1OC1CC(C)CCCC(C)CC(C)CCCC(C)(O)CCC(O)CCO
InChIInChI=1S/C28H56O5/c1-7-25(31)23(5)27-26(33-27)19-22(4)11-8-10-20(2)18-21(3)12-9-15-28(6,32)16-13-24(30)14-17-29/h20-27,29-32H,7-19H2,1-6H3
InChIKeyBAYFCABBDYDJQM-UHFFFAOYSA-N
XLogP5.46
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol?
The IUPAC name of 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol (CID 141054594) is 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol.
What is the SMILES notation for 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol?
The canonical SMILES for 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol is CCC(O)C(C)C1OC1CC(C)CCCC(C)CC(C)CCCC(C)(O)CCC(O)CCO.
What is the InChIKey of 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol?
The InChIKey is BAYFCABBDYDJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O5/c1-7-25(31)23(5)27-26(33-27)19-22(4)11-8-10-20(2)18-21(3)12-9-15-28(6,32)16-13-24(30)14-17-29/h20-27,29-32H,7-19H2,1-6H3.
What are the key properties of 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol?
17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol has a molecular weight of 472.75 g/mol, XLogP of 5.46, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol is sourced from PubChem (CID 141054594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).