(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol

C17H24O3 — CID 102590404

IUPAC(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
SMILESCC#C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)CO
InChIInChI=1S/C17H24O3/c1-5-6-13(2)17(14(3)11-18)20-12-15-7-9-16(19-4)10-8-15/h7-10,13-14,17-18H,11-12H2,1-4H3/t13-,14+,17-/m0/s1
InChIKeyUNUZQINEKHMBSD-VBQJREDUSA-N
MW276.38 g/mol
LogP2.87
Rot. Bonds7

About (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol

(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol (PubChem CID 102590404) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol.

Molecular Properties

Compound Name(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
PubChem CID102590404
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
SMILESCC#C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)CO
InChIInChI=1S/C17H24O3/c1-5-6-13(2)17(14(3)11-18)20-12-15-7-9-16(19-4)10-8-15/h7-10,13-14,17-18H,11-12H2,1-4H3/t13-,14+,17-/m0/s1
InChIKeyUNUZQINEKHMBSD-VBQJREDUSA-N
XLogP2.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-7,7-dimethoxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
CID 11667279
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-trimethylsilylpent-4-yn-1-ol
CID 166591836
tert-butyl (3R,4R,5R,6R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethylnon-7-ynoate
CID 56957931
(2S,3R,4S)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-methylpentane-1,4-diol
CID 11695341
3-methoxy-2,4-dimethylhept-5-yn-1-ol
CID 74323439
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
CID 56926948
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
1-[[bis[(4-methoxyphenyl)methoxy]methoxy-[(4-methoxyphenyl)methoxy]methoxy]methyl]-4-methoxybenzene
CID 66849270

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol?
The IUPAC name of (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol (CID 102590404) is (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol.
What is the SMILES notation for (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol?
The canonical SMILES for (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol is CC#C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)CO.
What is the InChIKey of (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol?
The InChIKey is UNUZQINEKHMBSD-VBQJREDUSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-6-13(2)17(14(3)11-18)20-12-15-7-9-16(19-4)10-8-15/h7-10,13-14,17-18H,11-12H2,1-4H3/t13-,14+,17-/m0/s1.
What are the key properties of (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol?
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol has a molecular weight of 276.38 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol is sourced from PubChem (CID 102590404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).