(2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol

C16H24O4 — CID 11414824

IUPAC(2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol
SMILESC=C(C)[C@@](C)(CO)[C@H](O)COCc1ccc(OC)cc1
InChIInChI=1S/C16H24O4/c1-12(2)16(3,11-17)15(18)10-20-9-13-5-7-14(19-4)8-6-13/h5-8,15,17-18H,1,9-11H2,2-4H3/t15-,16-/m1/s1
InChIKeyNVKNFHLMQJFBEP-HZPDHXFCSA-N
MW280.36 g/mol
LogP2.15
Rot. Bonds8

About (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol

(2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol (PubChem CID 11414824) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol
PubChem CID11414824
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol
SMILESC=C(C)[C@@](C)(CO)[C@H](O)COCc1ccc(OC)cc1
InChIInChI=1S/C16H24O4/c1-12(2)16(3,11-17)15(18)10-20-9-13-5-7-14(19-4)8-6-13/h5-8,15,17-18H,1,9-11H2,2-4H3/t15-,16-/m1/s1
InChIKeyNVKNFHLMQJFBEP-HZPDHXFCSA-N
XLogP2.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-4-[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]butan-1-ol
CID 102218533
1-(2,4-dimethylpent-4-enoxymethyl)-4-methoxybenzene
CID 78130053
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
CID 56651391
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385
2-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxymethyl]propane-1,3-diol
CID 15417178
1-(2-chloroprop-2-enoxymethyl)-4-methoxybenzene
CID 10798623
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-6-en-3-one
CID 58822522
(2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol
CID 71606468
tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol
CID 90293150

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol?
The IUPAC name of (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol (CID 11414824) is (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol.
What is the SMILES notation for (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol?
The canonical SMILES for (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol is C=C(C)[C@@](C)(CO)[C@H](O)COCc1ccc(OC)cc1.
What is the InChIKey of (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol?
The InChIKey is NVKNFHLMQJFBEP-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H24O4/c1-12(2)16(3,11-17)15(18)10-20-9-13-5-7-14(19-4)8-6-13/h5-8,15,17-18H,1,9-11H2,2-4H3/t15-,16-/m1/s1.
What are the key properties of (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol?
(2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol has a molecular weight of 280.36 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol is sourced from PubChem (CID 11414824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).