(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol

C15H20O4 — CID 11747474

IUPAC(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol
SMILESCOc1ccc(COC[C@H](O)[C@@H](C)C#CCO)cc1
InChIInChI=1S/C15H20O4/c1-12(4-3-9-16)15(17)11-19-10-13-5-7-14(18-2)8-6-13/h5-8,12,15-17H,9-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyWXLKLSGFYZYBHG-WFASDCNBSA-N
MW264.32 g/mol
LogP1.20
Rot. Bonds6

About (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol

(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol (PubChem CID 11747474) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol.

Molecular Properties

Compound Name(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol
PubChem CID11747474
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol
SMILESCOc1ccc(COC[C@H](O)[C@@H](C)C#CCO)cc1
InChIInChI=1S/C15H20O4/c1-12(4-3-9-16)15(17)11-19-10-13-5-7-14(18-2)8-6-13/h5-8,12,15-17H,9-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyWXLKLSGFYZYBHG-WFASDCNBSA-N
XLogP1.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol
CID 90293150
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(2R,3S)-1-[(4-methoxyphenyl)methoxy]-4-(naphthalen-2-ylmethoxy)butane-2,3-diol
CID 100966821
(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181
(2S,3R,4S)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-methylpentane-1,4-diol
CID 11695341
6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol
CID 11230051
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567
(5R)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-yn-3-ol
CID 46896141
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol?
The IUPAC name of (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol (CID 11747474) is (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol.
What is the SMILES notation for (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol?
The canonical SMILES for (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol is COc1ccc(COC[C@H](O)[C@@H](C)C#CCO)cc1.
What is the InChIKey of (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol?
The InChIKey is WXLKLSGFYZYBHG-WFASDCNBSA-N. The full InChI is InChI=1S/C15H20O4/c1-12(4-3-9-16)15(17)11-19-10-13-5-7-14(18-2)8-6-13/h5-8,12,15-17H,9-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol?
(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol has a molecular weight of 264.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol is sourced from PubChem (CID 11747474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).