(2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol

C24H30O5 — CID 15336880

IUPAC(2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol
SMILESCOc1c(C)c(C)c(OC)c(C#C[C@](C)(O)[C@H](O)COCc2ccccc2)c1C
InChIInChI=1S/C24H30O5/c1-16-17(2)23(28-6)20(18(3)22(16)27-5)12-13-24(4,26)21(25)15-29-14-19-10-8-7-9-11-19/h7-11,21,25-26H,14-15H2,1-6H3/t21-,24+/m1/s1
InChIKeyHFVMLWHBJWYTLY-QPPBQGQZSA-N
MW398.50 g/mol
LogP3.31
Rot. Bonds7

About (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol

(2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol (PubChem CID 15336880) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol
PubChem CID15336880
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol
SMILESCOc1c(C)c(C)c(OC)c(C#C[C@](C)(O)[C@H](O)COCc2ccccc2)c1C
InChIInChI=1S/C24H30O5/c1-16-17(2)23(28-6)20(18(3)22(16)27-5)12-13-24(4,26)21(25)15-29-14-19-10-8-7-9-11-19/h7-11,21,25-26H,14-15H2,1-6H3/t21-,24+/m1/s1
InChIKeyHFVMLWHBJWYTLY-QPPBQGQZSA-N
XLogP3.31
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
(2R)-3,3-dimethyl-5-phenyl-1-phenylmethoxypent-4-yn-2-ol
CID 134940359
3-fluoro-3-methyl-1-phenylmethoxybutan-2-ol
CID 14003288
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2S,3R)-2-methoxy-4,4-dimethyl-1-phenylmethoxypentan-3-ol
CID 10467398
2-phenylmethoxyethane-1,1-diol
CID 59866645
1-[(2-methylpropan-2-yl)oxyamino]-3-phenylmethoxypropan-2-ol
CID 82723320
(1R)-1-[5-[tert-butyl(diphenyl)silyl]oxy-2,3-dimethoxy-4-methylphenyl]-2-phenylmethoxyethanol
CID 58025120
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
CID 134934585
(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol
CID 71414407
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol?
The IUPAC name of (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol (CID 15336880) is (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol.
What is the SMILES notation for (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol?
The canonical SMILES for (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol is COc1c(C)c(C)c(OC)c(C#C[C@](C)(O)[C@H](O)COCc2ccccc2)c1C.
What is the InChIKey of (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol?
The InChIKey is HFVMLWHBJWYTLY-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H30O5/c1-16-17(2)23(28-6)20(18(3)22(16)27-5)12-13-24(4,26)21(25)15-29-14-19-10-8-7-9-11-19/h7-11,21,25-26H,14-15H2,1-6H3/t21-,24+/m1/s1.
What are the key properties of (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol?
(2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol has a molecular weight of 398.50 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-(2,5-dimethoxy-3,4,6-trimethylphenyl)-3-methyl-1-phenylmethoxypent-4-yne-2,3-diol is sourced from PubChem (CID 15336880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).