2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid

C16H26O6 — CID 56849448

IUPAC2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid
SMILESCOCO[C@H]1C=C[C@H](/C=C/CCC[C@H](C)O)O[C@H]1CC(=O)O
InChIInChI=1S/C16H26O6/c1-12(17)6-4-3-5-7-13-8-9-14(21-11-20-2)15(22-13)10-16(18)19/h5,7-9,12-15,17H,3-4,6,10-11H2,1-2H3,(H,18,19)/b7-5+/t12-,13-,14-,15-/m0/s1
InChIKeyYCZDMOIMJIYMHC-VPYOVWLTSA-N
MW314.38 g/mol
LogP1.88
Rot. Bonds10

About 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid

2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid (PubChem CID 56849448) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid
PubChem CID56849448
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid
SMILESCOCO[C@H]1C=C[C@H](/C=C/CCC[C@H](C)O)O[C@H]1CC(=O)O
InChIInChI=1S/C16H26O6/c1-12(17)6-4-3-5-7-13-8-9-14(21-11-20-2)15(22-13)10-16(18)19/h5,7-9,12-15,17H,3-4,6,10-11H2,1-2H3,(H,18,19)/b7-5+/t12-,13-,14-,15-/m0/s1
InChIKeyYCZDMOIMJIYMHC-VPYOVWLTSA-N
XLogP1.88
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid (CID 56849448) is 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid is COCO[C@H]1C=C[C@H](/C=C/CCC[C@H](C)O)O[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid?
The InChIKey is YCZDMOIMJIYMHC-VPYOVWLTSA-N. The full InChI is InChI=1S/C16H26O6/c1-12(17)6-4-3-5-7-13-8-9-14(21-11-20-2)15(22-13)10-16(18)19/h5,7-9,12-15,17H,3-4,6,10-11H2,1-2H3,(H,18,19)/b7-5+/t12-,13-,14-,15-/m0/s1.
What are the key properties of 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid?
2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid has a molecular weight of 314.38 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid is sourced from PubChem (CID 56849448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).