ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate

C16H26O5 — CID 23635575

IUPACethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\[C@@H](C)[C@@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C16H26O5/c1-5-19-15(18)9-7-6-8-12(2)14-10-13(11-17)20-16(3,4)21-14/h6-9,12-14,17H,5,10-11H2,1-4H3/b8-6+,9-7-/t12-,13+,14+/m1/s1
InChIKeyIHQWOLGPXZUQRK-ACCRDMAOSA-N
MW298.38 g/mol
LogP2.20
Rot. Bonds6

About ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate

ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate (PubChem CID 23635575) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
PubChem CID23635575
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\[C@@H](C)[C@@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C16H26O5/c1-5-19-15(18)9-7-6-8-12(2)14-10-13(11-17)20-16(3,4)21-14/h6-9,12-14,17H,5,10-11H2,1-4H3/b8-6+,9-7-/t12-,13+,14+/m1/s1
InChIKeyIHQWOLGPXZUQRK-ACCRDMAOSA-N
XLogP2.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Gageomacrolactin 2
CID 76320318
(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 6442150
Chaxalactin C
CID 54671553
2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 6474647
Citrusoside A
CID 50901156
Gordonic acid
CID 139589796
Ratjadon
CID 6444320
Atacamycin A
CID 56834469
Ratjadone B
CID 101248919
[(3R,4R,5S,6R)-6-[[(4E,6E,10E,14Z,16E)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] acetate
CID 102147355
(2R)-2-[(1E,3Z,5R,7E,9E,11R)-3-ethyl-11-hydroxy-11-[(2S,4R,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5-methylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 97947825
Atacamycin B
CID 56834470

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate (CID 23635575) is ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate is CCOC(=O)/C=C\C=C\[C@@H](C)[C@@H]1C[C@@H](CO)OC(C)(C)O1.
What is the InChIKey of ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The InChIKey is IHQWOLGPXZUQRK-ACCRDMAOSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-19-15(18)9-7-6-8-12(2)14-10-13(11-17)20-16(3,4)21-14/h6-9,12-14,17H,5,10-11H2,1-4H3/b8-6+,9-7-/t12-,13+,14+/m1/s1.
What are the key properties of ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate has a molecular weight of 298.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,6R)-6-[(4S,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate is sourced from PubChem (CID 23635575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).