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

C15H22O3 — CID 165415763

IUPAC(2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol
SMILESC=CC(C)(C)[C@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C15H22O3/c1-4-15(2,3)14(13(17)10-16)18-11-12-8-6-5-7-9-12/h4-9,13-14,16-17H,1,10-11H2,2-3H3/t13-,14-/m1/s1
InChIKeyFQCLKVWRIHCYDR-ZIAGYGMSSA-N
MW250.34 g/mol
LogP2.14
Rot. Bonds7

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

(2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol (PubChem CID 165415763) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol
PubChem CID165415763
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol
SMILESC=CC(C)(C)[C@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C15H22O3/c1-4-15(2,3)14(13(17)10-16)18-11-12-8-6-5-7-9-12/h4-9,13-14,16-17H,1,10-11H2,2-3H3/t13-,14-/m1/s1
InChIKeyFQCLKVWRIHCYDR-ZIAGYGMSSA-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

[(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene
CID 165415773
(2R,3S)-1-phenylmethoxybutane-1,2,3,4-tetrol
CID 69033542
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
3,3-dimethyl-2-phenylpent-4-en-1-ol
CID 165392453
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
(4R,6R)-5,5-dimethyl-6-phenylmethoxynona-1,8-dien-4-ol
CID 25018953
(2R,3R)-2-hydroxy-4,4-dimethyl-3-phenylmethoxypentanenitrile
CID 101030359

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol?
The IUPAC name of (2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol (CID 165415763) is (2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol.
What is the SMILES notation for (2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol?
The canonical SMILES for (2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol is C=CC(C)(C)[C@H](OCc1ccccc1)[C@H](O)CO.
What is the InChIKey of (2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol?
The InChIKey is FQCLKVWRIHCYDR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-15(2,3)14(13(17)10-16)18-11-12-8-6-5-7-9-12/h4-9,13-14,16-17H,1,10-11H2,2-3H3/t13-,14-/m1/s1.
What are the key properties of (2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol?
(2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-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 (2R,3S)-4,4-dimethyl-3-phenylmethoxyhex-5-ene-1,2-diol is sourced from PubChem (CID 165415763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).