(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol

C15H22O3 — CID 11770840

IUPAC(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol
SMILESC[C@H](/C=C/CO)[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C15H22O3/c1-13(6-5-10-16)15(17)9-11-18-12-14-7-3-2-4-8-14/h2-8,13,15-17H,9-12H2,1H3/b6-5+/t13-,15+/m1/s1
InChIKeyBEASERKXOJAHOF-XPHWWTOTSA-N
MW250.34 g/mol
LogP2.14
Rot. Bonds8

About (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol

(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol (PubChem CID 11770840) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol.

Molecular Properties

Compound Name(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol
PubChem CID11770840
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol
SMILESC[C@H](/C=C/CO)[C@@H](O)CCOCc1ccccc1
InChIInChI=1S/C15H22O3/c1-13(6-5-10-16)15(17)9-11-18-12-14-7-3-2-4-8-14/h2-8,13,15-17H,9-12H2,1H3/b6-5+/t13-,15+/m1/s1
InChIKeyBEASERKXOJAHOF-XPHWWTOTSA-N
XLogP2.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
CID 11824661
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
5-phenylmethoxypent-2-ene-1,4-diol
CID 85308041
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
(E,4R)-4-methyl-5-(phenylmethoxymethoxy)pent-2-en-1-ol
CID 11806633
(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol
CID 10982856
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
(E,2S,3R)-3-methyl-1-phenylmethoxy-6-trimethylsilylhex-4-en-2-ol
CID 102275586

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol?
The IUPAC name of (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol (CID 11770840) is (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol.
What is the SMILES notation for (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol?
The canonical SMILES for (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol is C[C@H](/C=C/CO)[C@@H](O)CCOCc1ccccc1.
What is the InChIKey of (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol?
The InChIKey is BEASERKXOJAHOF-XPHWWTOTSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(6-5-10-16)15(17)9-11-18-12-14-7-3-2-4-8-14/h2-8,13,15-17H,9-12H2,1H3/b6-5+/t13-,15+/m1/s1.
What are the key properties of (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol?
(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol has a molecular weight of 250.34 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol is sourced from PubChem (CID 11770840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).