6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol

C15H22O4 — CID 139803227

IUPAC6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol
SMILESCC(C(O)CCC(C)(O)O)C1OC1c1ccccc1
InChIInChI=1S/C15H22O4/c1-10(12(16)8-9-15(2,17)18)13-14(19-13)11-6-4-3-5-7-11/h3-7,10,12-14,16-18H,8-9H2,1-2H3
InChIKeyRDIFHMAUHQVGAN-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.60
Rot. Bonds6

About 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol

6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol (PubChem CID 139803227) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol.

Molecular Properties

Compound Name6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol
PubChem CID139803227
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol
SMILESCC(C(O)CCC(C)(O)O)C1OC1c1ccccc1
InChIInChI=1S/C15H22O4/c1-10(12(16)8-9-15(2,17)18)13-14(19-13)11-6-4-3-5-7-11/h3-7,10,12-14,16-18H,8-9H2,1-2H3
InChIKeyRDIFHMAUHQVGAN-UHFFFAOYSA-N
XLogP1.60
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[(2R,3S)-3-phenyloxiran-2-yl]hex-5-en-3-ol
CID 135446200
5-hydroxy-6-(3-phenyloxiran-2-yl)hept-2-enoic acid
CID 54192289
[(2S,3R)-3-phenyloxiran-2-yl]methanediol
CID 15197389
(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethanol
CID 10989251
(1R,3R)-3-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]pent-4-en-1-ol
CID 46863006
(2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol
CID 10922116
(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-en-1-ol
CID 10631104
(1R)-3-(4-bromophenyl)-1-[(2R,3R)-3-phenyloxiran-2-yl]propan-1-ol
CID 165413358
2,5-dimethyl-1-phenylhexan-2-ol
CID 63011565
[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 135903539
(E,1R)-3-phenyl-1-[(2R,3R)-3-phenyloxiran-2-yl]prop-2-en-1-ol
CID 12035677
(4S,5S)-4,5-diphenyl-2-prop-1-en-2-yl-1,3-dioxolane
CID 20637649

Frequently Asked Questions

What is the IUPAC name of 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol?
The IUPAC name of 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol (CID 139803227) is 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol.
What is the SMILES notation for 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol?
The canonical SMILES for 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol is CC(C(O)CCC(C)(O)O)C1OC1c1ccccc1.
What is the InChIKey of 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol?
The InChIKey is RDIFHMAUHQVGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-10(12(16)8-9-15(2,17)18)13-14(19-13)11-6-4-3-5-7-11/h3-7,10,12-14,16-18H,8-9H2,1-2H3.
What are the key properties of 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol?
6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol has a molecular weight of 266.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenyloxiran-2-yl)heptane-2,2,5-triol is sourced from PubChem (CID 139803227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).