(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione

C17H28O4 — CID 56667024

IUPAC(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
SMILESCO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O
InChIInChI=1S/C17H28O4/c1-14-10-8-6-4-3-5-7-9-11-16(20-2)15(18)12-13-17(19)21-14/h12-14,16H,3-11H2,1-2H3/b13-12+/t14-,16+/m1/s1
InChIKeyDKDFGCPSHOZKHJ-JIXSRCLSSA-N
MW296.41 g/mol
LogP3.58
Rot. Bonds1

About (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione

(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione (PubChem CID 56667024) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione.

Molecular Properties

Compound Name(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
PubChem CID56667024
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
SMILESCO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O
InChIInChI=1S/C17H28O4/c1-14-10-8-6-4-3-5-7-9-11-16(20-2)15(18)12-13-17(19)21-14/h12-14,16H,3-11H2,1-2H3/b13-12+/t14-,16+/m1/s1
InChIKeyDKDFGCPSHOZKHJ-JIXSRCLSSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione?
The IUPAC name of (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione (CID 56667024) is (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione.
What is the SMILES notation for (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione?
The canonical SMILES for (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione is CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O.
What is the InChIKey of (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione?
The InChIKey is DKDFGCPSHOZKHJ-JIXSRCLSSA-N. The full InChI is InChI=1S/C17H28O4/c1-14-10-8-6-4-3-5-7-9-11-16(20-2)15(18)12-13-17(19)21-14/h12-14,16H,3-11H2,1-2H3/b13-12+/t14-,16+/m1/s1.
What are the key properties of (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione?
(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione has a molecular weight of 296.41 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione is sourced from PubChem (CID 56667024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).