(2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol

C27H54O7 — CID 56624578

IUPAC(2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol
SMILESCC(C)CCCCCCCCCCCCCCCOC[C@H](O)[C@@H](OCC1CO1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C27H54O7/c1-22(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-32-21-25(30)27(26(31)24(29)18-28)34-20-23-19-33-23/h22-31H,3-21H2,1-2H3/t23?,24-,25+,26-,27-/m1/s1
InChIKeyYZELIIWFLCIZEL-BBGUVUNVSA-N
MW490.72 g/mol
LogP3.98
Rot. Bonds25

About (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol

(2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol (PubChem CID 56624578) has the molecular formula C27H54O7 and a molecular weight of 490.72 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol
PubChem CID56624578
Molecular FormulaC27H54O7
Molecular Weight490.72 g/mol
Exact Mass490.39
IUPAC Name(2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol
SMILESCC(C)CCCCCCCCCCCCCCCOC[C@H](O)[C@@H](OCC1CO1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C27H54O7/c1-22(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-32-21-25(30)27(26(31)24(29)18-28)34-20-23-19-33-23/h22-31H,3-21H2,1-2H3/t23?,24-,25+,26-,27-/m1/s1
InChIKeyYZELIIWFLCIZEL-BBGUVUNVSA-N
XLogP3.98
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.72
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol?
The IUPAC name of (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol (CID 56624578) is (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol.
What is the SMILES notation for (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol?
The canonical SMILES for (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol is CC(C)CCCCCCCCCCCCCCCOC[C@H](O)[C@@H](OCC1CO1)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol?
The InChIKey is YZELIIWFLCIZEL-BBGUVUNVSA-N. The full InChI is InChI=1S/C27H54O7/c1-22(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-32-21-25(30)27(26(31)24(29)18-28)34-20-23-19-33-23/h22-31H,3-21H2,1-2H3/t23?,24-,25+,26-,27-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol?
(2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol has a molecular weight of 490.72 g/mol, XLogP of 3.98, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol is sourced from PubChem (CID 56624578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).