(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol

C16H22O2 — CID 71414407

IUPAC(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol
SMILESCC#C[C@@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C16H22O2/c1-4-8-13(2)16(17)14(3)11-18-12-15-9-6-5-7-10-15/h5-7,9-10,13-14,16-17H,11-12H2,1-3H3/t13-,14-,16+/m1/s1
InChIKeyVLKSACLQTKQHMA-FMKPAKJESA-N
MW246.35 g/mol
LogP2.86
Rot. Bonds6

About (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol

(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol (PubChem CID 71414407) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol.

Molecular Properties

Compound Name(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol
PubChem CID71414407
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol
SMILESCC#C[C@@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C16H22O2/c1-4-8-13(2)16(17)14(3)11-18-12-15-9-6-5-7-10-15/h5-7,9-10,13-14,16-17H,11-12H2,1-3H3/t13-,14-,16+/m1/s1
InChIKeyVLKSACLQTKQHMA-FMKPAKJESA-N
XLogP2.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate
CID 15122143
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
CID 102331265
(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
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
(2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol
CID 15384864

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol?
The IUPAC name of (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol (CID 71414407) is (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol.
What is the SMILES notation for (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol?
The canonical SMILES for (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol is CC#C[C@@H](C)[C@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol?
The InChIKey is VLKSACLQTKQHMA-FMKPAKJESA-N. The full InChI is InChI=1S/C16H22O2/c1-4-8-13(2)16(17)14(3)11-18-12-15-9-6-5-7-10-15/h5-7,9-10,13-14,16-17H,11-12H2,1-3H3/t13-,14-,16+/m1/s1.
What are the key properties of (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol?
(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol has a molecular weight of 246.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol is sourced from PubChem (CID 71414407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).