(2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol

C16H26O4 — CID 102050110

IUPAC(2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol
SMILESCC(/C=C/[C@H]1CC=C[C@H](OC(C)C)O1)=C\C[C@@H](O)CO
InChIInChI=1S/C16H26O4/c1-12(2)19-16-6-4-5-15(20-16)10-8-13(3)7-9-14(18)11-17/h4,6-8,10,12,14-18H,5,9,11H2,1-3H3/b10-8+,13-7+/t14-,15-,16-/m1/s1
InChIKeyJRDOUPPFUIIBFY-WZKBUORQSA-N
MW282.38 g/mol
LogP2.33
Rot. Bonds7

About (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol

(2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol (PubChem CID 102050110) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol.

Molecular Properties

Compound Name(2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol
PubChem CID102050110
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol
SMILESCC(/C=C/[C@H]1CC=C[C@H](OC(C)C)O1)=C\C[C@@H](O)CO
InChIInChI=1S/C16H26O4/c1-12(2)19-16-6-4-5-15(20-16)10-8-13(3)7-9-14(18)11-17/h4,6-8,10,12,14-18H,5,9,11H2,1-3H3/b10-8+,13-7+/t14-,15-,16-/m1/s1
InChIKeyJRDOUPPFUIIBFY-WZKBUORQSA-N
XLogP2.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol?
The IUPAC name of (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol (CID 102050110) is (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol.
What is the SMILES notation for (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol?
The canonical SMILES for (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol is CC(/C=C/[C@H]1CC=C[C@H](OC(C)C)O1)=C\C[C@@H](O)CO.
What is the InChIKey of (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol?
The InChIKey is JRDOUPPFUIIBFY-WZKBUORQSA-N. The full InChI is InChI=1S/C16H26O4/c1-12(2)19-16-6-4-5-15(20-16)10-8-13(3)7-9-14(18)11-17/h4,6-8,10,12,14-18H,5,9,11H2,1-3H3/b10-8+,13-7+/t14-,15-,16-/m1/s1.
What are the key properties of (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol?
(2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol has a molecular weight of 282.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E,6E)-5-methyl-7-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-diene-1,2-diol is sourced from PubChem (CID 102050110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).