(E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol

C16H24O4 — CID 24747716

IUPAC(E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol
SMILESCOC(C/C=C/[C@@H](O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H24O4/c1-13(20-12-14-8-5-4-6-9-14)15(17)10-7-11-16(18-2)19-3/h4-10,13,15-17H,11-12H2,1-3H3/b10-7+/t13-,15+/m0/s1
InChIKeyVQFCTNUGJJZSHM-WOPSIANGSA-N
MW280.36 g/mol
LogP2.52
Rot. Bonds9

About (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol

(E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol (PubChem CID 24747716) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol
PubChem CID24747716
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol
SMILESCOC(C/C=C/[C@@H](O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H24O4/c1-13(20-12-14-8-5-4-6-9-14)15(17)10-7-11-16(18-2)19-3/h4-10,13,15-17H,11-12H2,1-3H3/b10-7+/t13-,15+/m0/s1
InChIKeyVQFCTNUGJJZSHM-WOPSIANGSA-N
XLogP2.52
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol?
The IUPAC name of (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol (CID 24747716) is (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol.
What is the SMILES notation for (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol?
The canonical SMILES for (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol is COC(C/C=C/[C@@H](O)[C@H](C)OCc1ccccc1)OC.
What is the InChIKey of (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol?
The InChIKey is VQFCTNUGJJZSHM-WOPSIANGSA-N. The full InChI is InChI=1S/C16H24O4/c1-13(20-12-14-8-5-4-6-9-14)15(17)10-7-11-16(18-2)19-3/h4-10,13,15-17H,11-12H2,1-3H3/b10-7+/t13-,15+/m0/s1.
What are the key properties of (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol?
(E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol has a molecular weight of 280.36 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-ol is sourced from PubChem (CID 24747716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).