2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid

C18H32O7 — CID 46894826

IUPAC2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid
SMILESCOCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O)O[C@@H]1CC(=O)O
InChIInChI=1S/C18H32O7/c1-14(19)6-4-3-5-7-15-8-9-16(17(25-15)12-18(20)21)24-13-23-11-10-22-2/h5,7,14-17,19H,3-4,6,8-13H2,1-2H3,(H,20,21)/b7-5+/t14-,15-,16-,17-/m1/s1
InChIKeyZVTFPGRERMSSJT-YOBDDAPSSA-N
MW360.45 g/mol
LogP2.12
Rot. Bonds13

About 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid

2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid (PubChem CID 46894826) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid
PubChem CID46894826
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid
SMILESCOCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O)O[C@@H]1CC(=O)O
InChIInChI=1S/C18H32O7/c1-14(19)6-4-3-5-7-15-8-9-16(17(25-15)12-18(20)21)24-13-23-11-10-22-2/h5,7,14-17,19H,3-4,6,8-13H2,1-2H3,(H,20,21)/b7-5+/t14-,15-,16-,17-/m1/s1
InChIKeyZVTFPGRERMSSJT-YOBDDAPSSA-N
XLogP2.12
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid (CID 46894826) is 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid is COCCOCO[C@@H]1CC[C@@H](/C=C/CCC[C@@H](C)O)O[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid?
The InChIKey is ZVTFPGRERMSSJT-YOBDDAPSSA-N. The full InChI is InChI=1S/C18H32O7/c1-14(19)6-4-3-5-7-15-8-9-16(17(25-15)12-18(20)21)24-13-23-11-10-22-2/h5,7,14-17,19H,3-4,6,8-13H2,1-2H3,(H,20,21)/b7-5+/t14-,15-,16-,17-/m1/s1.
What are the key properties of 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid?
2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid has a molecular weight of 360.45 g/mol, XLogP of 2.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,6S)-6-[(E,6R)-6-hydroxyhept-1-enyl]-3-(2-methoxyethoxymethoxy)oxan-2-yl]acetic acid is sourced from PubChem (CID 46894826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).