(2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol

C12H24O4 — CID 11183870

IUPAC(2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol
SMILESCCCC/C(=C\COC)[C@@H](O)[C@@H](O)COC
InChIInChI=1S/C12H24O4/c1-4-5-6-10(7-8-15-2)12(14)11(13)9-16-3/h7,11-14H,4-6,8-9H2,1-3H3/b10-7+/t11-,12+/m0/s1
InChIKeyWXTLSZWWWWZOEC-GJKHTVIGSA-N
MW232.32 g/mol
LogP1.12
Rot. Bonds9

About (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol

(2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol (PubChem CID 11183870) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol
PubChem CID11183870
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name(2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol
SMILESCCCC/C(=C\COC)[C@@H](O)[C@@H](O)COC
InChIInChI=1S/C12H24O4/c1-4-5-6-10(7-8-15-2)12(14)11(13)9-16-3/h7,11-14H,4-6,8-9H2,1-3H3/b10-7+/t11-,12+/m0/s1
InChIKeyWXTLSZWWWWZOEC-GJKHTVIGSA-N
XLogP1.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol?
The IUPAC name of (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol (CID 11183870) is (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol.
What is the SMILES notation for (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol?
The canonical SMILES for (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol is CCCC/C(=C\COC)[C@@H](O)[C@@H](O)COC.
What is the InChIKey of (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol?
The InChIKey is WXTLSZWWWWZOEC-GJKHTVIGSA-N. The full InChI is InChI=1S/C12H24O4/c1-4-5-6-10(7-8-15-2)12(14)11(13)9-16-3/h7,11-14H,4-6,8-9H2,1-3H3/b10-7+/t11-,12+/m0/s1.
What are the key properties of (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol?
(2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol has a molecular weight of 232.32 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E)-1-methoxy-4-(2-methoxyethylidene)octane-2,3-diol is sourced from PubChem (CID 11183870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).