(2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol

C24H30O3 — CID 71733048

IUPAC(2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol
SMILESC[C@@H](C[C@@H]1O[C@H]1/C=C/c1ccccc1)[C@@H](O)CCCOCc1ccccc1
InChIInChI=1S/C24H30O3/c1-19(17-24-23(27-24)15-14-20-9-4-2-5-10-20)22(25)13-8-16-26-18-21-11-6-3-7-12-21/h2-7,9-12,14-15,19,22-25H,8,13,16-18H2,1H3/b15-14+/t19-,22-,23-,24-/m0/s1
InChIKeyZXWZATIMFDMUFD-OMGXGVIMSA-N
MW366.50 g/mol
LogP4.85
Rot. Bonds11

About (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol

(2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol (PubChem CID 71733048) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol
PubChem CID71733048
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name(2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol
SMILESC[C@@H](C[C@@H]1O[C@H]1/C=C/c1ccccc1)[C@@H](O)CCCOCc1ccccc1
InChIInChI=1S/C24H30O3/c1-19(17-24-23(27-24)15-14-20-9-4-2-5-10-20)22(25)13-8-16-26-18-21-11-6-3-7-12-21/h2-7,9-12,14-15,19,22-25H,8,13,16-18H2,1H3/b15-14+/t19-,22-,23-,24-/m0/s1
InChIKeyZXWZATIMFDMUFD-OMGXGVIMSA-N
XLogP4.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
(E,2R)-7-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]hept-6-en-2-ol
CID 101401637
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
(3S,4S,5S,6R)-4,6-dimethyl-10-phenylmethoxydecane-1,3,5-triol
CID 102077009
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol?
The IUPAC name of (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol (CID 71733048) is (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol.
What is the SMILES notation for (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol?
The canonical SMILES for (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol is C[C@@H](C[C@@H]1O[C@H]1/C=C/c1ccccc1)[C@@H](O)CCCOCc1ccccc1.
What is the InChIKey of (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol?
The InChIKey is ZXWZATIMFDMUFD-OMGXGVIMSA-N. The full InChI is InChI=1S/C24H30O3/c1-19(17-24-23(27-24)15-14-20-9-4-2-5-10-20)22(25)13-8-16-26-18-21-11-6-3-7-12-21/h2-7,9-12,14-15,19,22-25H,8,13,16-18H2,1H3/b15-14+/t19-,22-,23-,24-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol?
(2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol has a molecular weight of 366.50 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol is sourced from PubChem (CID 71733048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).