methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate

C17H30O4 — CID 45276707

IUPACmethyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate
SMILESCOC(=O)C(C)CC(C)/C=C(\C)[C@@H]1CC[C@@](C)(O)[C@@H](C)O1
InChIInChI=1S/C17H30O4/c1-11(10-13(3)16(18)20-6)9-12(2)15-7-8-17(5,19)14(4)21-15/h9,11,13-15,19H,7-8,10H2,1-6H3/b12-9+/t11?,13?,14-,15+,17-/m1/s1
InChIKeyVRKCGOOZETWBGJ-IHSAQGCHSA-N
MW298.42 g/mol
LogP3.09
Rot. Bonds5

About methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate

methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate (PubChem CID 45276707) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate
PubChem CID45276707
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate
SMILESCOC(=O)C(C)CC(C)/C=C(\C)[C@@H]1CC[C@@](C)(O)[C@@H](C)O1
InChIInChI=1S/C17H30O4/c1-11(10-13(3)16(18)20-6)9-12(2)15-7-8-17(5,19)14(4)21-15/h9,11,13-15,19H,7-8,10H2,1-6H3/b12-9+/t11?,13?,14-,15+,17-/m1/s1
InChIKeyVRKCGOOZETWBGJ-IHSAQGCHSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate?
The IUPAC name of methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate (CID 45276707) is methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate.
What is the SMILES notation for methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate?
The canonical SMILES for methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate is COC(=O)C(C)CC(C)/C=C(\C)[C@@H]1CC[C@@](C)(O)[C@@H](C)O1.
What is the InChIKey of methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate?
The InChIKey is VRKCGOOZETWBGJ-IHSAQGCHSA-N. The full InChI is InChI=1S/C17H30O4/c1-11(10-13(3)16(18)20-6)9-12(2)15-7-8-17(5,19)14(4)21-15/h9,11,13-15,19H,7-8,10H2,1-6H3/b12-9+/t11?,13?,14-,15+,17-/m1/s1.
What are the key properties of methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate?
methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(2S,5R,6R)-5-hydroxy-5,6-dimethyloxan-2-yl]-2,4-dimethylhept-5-enoate is sourced from PubChem (CID 45276707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).