(2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde

C8H8O3 — CID 130682244

IUPAC(2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde
SMILESO=C[C@@H]1C=CC=C[C@H](C=O)O1
InChIInChI=1S/C8H8O3/c9-5-7-3-1-2-4-8(6-10)11-7/h1-8H/t7-,8+
InChIKeyHEYOVGGFJCOWAQ-OCAPTIKFSA-N
MW152.15 g/mol
LogP0.26
Rot. Bonds2

About (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde

(2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde (PubChem CID 130682244) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde.

Molecular Properties

Compound Name(2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde
PubChem CID130682244
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde
SMILESO=C[C@@H]1C=CC=C[C@H](C=O)O1
InChIInChI=1S/C8H8O3/c9-5-7-3-1-2-4-8(6-10)11-7/h1-8H/t7-,8+
InChIKeyHEYOVGGFJCOWAQ-OCAPTIKFSA-N
XLogP0.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde?
The IUPAC name of (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde (CID 130682244) is (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde.
What is the SMILES notation for (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde?
The canonical SMILES for (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde is O=C[C@@H]1C=CC=C[C@H](C=O)O1.
What is the InChIKey of (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde?
The InChIKey is HEYOVGGFJCOWAQ-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H8O3/c9-5-7-3-1-2-4-8(6-10)11-7/h1-8H/t7-,8+.
What are the key properties of (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde?
(2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde has a molecular weight of 152.15 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde is sourced from PubChem (CID 130682244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).