(3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one

C16H28O5 — CID 132967554

IUPAC(3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
SMILESC[C@H]1OC(=O)/C=C/[C@@H](O)[C@@H](O)CCCCCCCC[C@@H]1O
InChIInChI=1S/C16H28O5/c1-12-13(17)8-6-4-2-3-5-7-9-14(18)15(19)10-11-16(20)21-12/h10-15,17-19H,2-9H2,1H3/b11-10+/t12-,13+,14+,15-/m1/s1
InChIKeyOXTXYWGSTRVDDS-MLCUHWOYSA-N
MW300.39 g/mol
LogP1.69
Rot. Bonds

About (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one

(3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one (PubChem CID 132967554) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one.

Molecular Properties

Compound Name(3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
PubChem CID132967554
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name(3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
SMILESC[C@H]1OC(=O)/C=C/[C@@H](O)[C@@H](O)CCCCCCCC[C@@H]1O
InChIInChI=1S/C16H28O5/c1-12-13(17)8-6-4-2-3-5-7-9-14(18)15(19)10-11-16(20)21-12/h10-15,17-19H,2-9H2,1H3/b11-10+/t12-,13+,14+,15-/m1/s1
InChIKeyOXTXYWGSTRVDDS-MLCUHWOYSA-N
XLogP1.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one?
The IUPAC name of (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one (CID 132967554) is (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one.
What is the SMILES notation for (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one?
The canonical SMILES for (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one is C[C@H]1OC(=O)/C=C/[C@@H](O)[C@@H](O)CCCCCCCC[C@@H]1O.
What is the InChIKey of (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one?
The InChIKey is OXTXYWGSTRVDDS-MLCUHWOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-12-13(17)8-6-4-2-3-5-7-9-14(18)15(19)10-11-16(20)21-12/h10-15,17-19H,2-9H2,1H3/b11-10+/t12-,13+,14+,15-/m1/s1.
What are the key properties of (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one?
(3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one has a molecular weight of 300.39 g/mol, XLogP of 1.69, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6S,15S,16R)-5,6,15-trihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one is sourced from PubChem (CID 132967554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).