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

C16H28O4 — CID 15737231

IUPAC(3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
SMILESC[C@@H]1CCCCCCCCC[C@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C16H28O4/c1-13-9-7-5-3-2-4-6-8-10-14(17)15(18)11-12-16(19)20-13/h11-15,17-18H,2-10H2,1H3/b12-11+/t13-,14+,15-/m1/s1
InChIKeyQYHZVIDSYPZOAI-DLQXUNIPSA-N
MW284.40 g/mol
LogP2.72
Rot. Bonds

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

(3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one (PubChem CID 15737231) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one.

Molecular Properties

Compound Name(3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
PubChem CID15737231
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
SMILESC[C@@H]1CCCCCCCCC[C@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C16H28O4/c1-13-9-7-5-3-2-4-6-8-10-14(17)15(18)11-12-16(19)20-13/h11-15,17-18H,2-10H2,1H3/b12-11+/t13-,14+,15-/m1/s1
InChIKeyQYHZVIDSYPZOAI-DLQXUNIPSA-N
XLogP2.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one?
The IUPAC name of (3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one (CID 15737231) is (3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one.
What is the SMILES notation for (3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one?
The canonical SMILES for (3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one is C[C@@H]1CCCCCCCCC[C@H](O)[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one?
The InChIKey is QYHZVIDSYPZOAI-DLQXUNIPSA-N. The full InChI is InChI=1S/C16H28O4/c1-13-9-7-5-3-2-4-6-8-10-14(17)15(18)11-12-16(19)20-13/h11-15,17-18H,2-10H2,1H3/b12-11+/t13-,14+,15-/m1/s1.
What are the key properties of (3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one?
(3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one has a molecular weight of 284.40 g/mol, XLogP of 2.72, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6S,16R)-5,6-dihydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one is sourced from PubChem (CID 15737231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).