(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol

C15H22O3 — CID 13181765

IUPAC(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol
SMILESC=C(C)[C@H](O)[C@@H](C)[C@H](O)COCc1ccccc1
InChIInChI=1S/C15H22O3/c1-11(2)15(17)12(3)14(16)10-18-9-13-7-5-4-6-8-13/h4-8,12,14-17H,1,9-10H2,2-3H3/t12-,14+,15-/m0/s1
InChIKeyCWPBYBVNJMQJCZ-CFVMTHIKSA-N
MW250.34 g/mol
LogP2.14
Rot. Bonds7

About (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol

(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol (PubChem CID 13181765) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol
PubChem CID13181765
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol
SMILESC=C(C)[C@H](O)[C@@H](C)[C@H](O)COCc1ccccc1
InChIInChI=1S/C15H22O3/c1-11(2)15(17)12(3)14(16)10-18-9-13-7-5-4-6-8-13/h4-8,12,14-17H,1,9-10H2,2-3H3/t12-,14+,15-/m0/s1
InChIKeyCWPBYBVNJMQJCZ-CFVMTHIKSA-N
XLogP2.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
CID 23247704
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
4-methyl-2-methylidene-5-phenylmethoxypentane-1,3-diol
CID 10513984
[(2R,3S,4S)-4-acetyloxy-3,5-dimethyl-1-phenylmethoxyhex-5-en-2-yl] acetate
CID 102437861
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
CID 164675342
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
CID 101083353
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol?
The IUPAC name of (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol (CID 13181765) is (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol.
What is the SMILES notation for (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol?
The canonical SMILES for (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol is C=C(C)[C@H](O)[C@@H](C)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol?
The InChIKey is CWPBYBVNJMQJCZ-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)15(17)12(3)14(16)10-18-9-13-7-5-4-6-8-13/h4-8,12,14-17H,1,9-10H2,2-3H3/t12-,14+,15-/m0/s1.
What are the key properties of (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol?
(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol has a molecular weight of 250.34 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol is sourced from PubChem (CID 13181765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).