[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

C18H24O5 — CID 10860183

IUPAC[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=C1[C@@H](O)[C@@H](OCc2ccccc2)O[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C18H24O5/c1-12-14(11-22-17(20)18(2,3)4)23-16(15(12)19)21-10-13-8-6-5-7-9-13/h5-9,14-16,19H,1,10-11H2,2-4H3/t14-,15-,16+/m1/s1
InChIKeyMSCOOMUBKVSEIQ-OAGGEKHMSA-N
MW320.38 g/mol
LogP2.43
Rot. Bonds5

About [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10860183) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10860183
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC=C1[C@@H](O)[C@@H](OCc2ccccc2)O[C@@H]1COC(=O)C(C)(C)C
InChIInChI=1S/C18H24O5/c1-12-14(11-22-17(20)18(2,3)4)23-16(15(12)19)21-10-13-8-6-5-7-9-13/h5-9,14-16,19H,1,10-11H2,2-4H3/t14-,15-,16+/m1/s1
InChIKeyMSCOOMUBKVSEIQ-OAGGEKHMSA-N
XLogP2.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid
CID 163101282
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11093666
[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122385720
[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102593544
[(2R,3S,5S)-3-(methoxymethoxy)-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10784182
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101122821
[(2R,3S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-prop-2-enyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11316787
[(2R,3S,4R,5S,6R)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10940114

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 10860183) is [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is C=C1[C@@H](O)[C@@H](OCc2ccccc2)O[C@@H]1COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MSCOOMUBKVSEIQ-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H24O5/c1-12-14(11-22-17(20)18(2,3)4)23-16(15(12)19)21-10-13-8-6-5-7-9-13/h5-9,14-16,19H,1,10-11H2,2-4H3/t14-,15-,16+/m1/s1.
What are the key properties of [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 320.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10860183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).