[(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate

C22H26O7 — CID 143843045

IUPAC[(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(Oc2ccccc2Cc2ccccc2)CC(O)[C@@H]1O
InChIInChI=1S/C22H26O7/c1-2-26-22(25)27-14-19-21(24)17(23)13-20(29-19)28-18-11-7-6-10-16(18)12-15-8-4-3-5-9-15/h3-11,17,19-21,23-24H,2,12-14H2,1H3/t17?,19?,20?,21-/m0/s1
InChIKeyKOBGWGAEJJVPEL-SLQSYFLNSA-N
MW402.44 g/mol
LogP2.67
Rot. Bonds7

About [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate

[(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate (PubChem CID 143843045) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate
PubChem CID143843045
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCC1OC(Oc2ccccc2Cc2ccccc2)CC(O)[C@@H]1O
InChIInChI=1S/C22H26O7/c1-2-26-22(25)27-14-19-21(24)17(23)13-20(29-19)28-18-11-7-6-10-16(18)12-15-8-4-3-5-9-15/h3-11,17,19-21,23-24H,2,12-14H2,1H3/t17?,19?,20?,21-/m0/s1
InChIKeyKOBGWGAEJJVPEL-SLQSYFLNSA-N
XLogP2.67
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl [6-[2-[(4-ethylphenyl)methyl]phenoxy]-4-hydroxyoxan-2-yl]methyl carbonate
CID 142133451
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
ethyl [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenyloxan-2-yl]methyl carbonate
CID 71570396
[(2R,3S,4R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl methyl carbonate
CID 142823033
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91493814
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68874234
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002
ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate
CID 146214219
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986
(2R,3S,4S,5R,6S)-2-(methoxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 58191924
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate?
The IUPAC name of [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate (CID 143843045) is [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate?
The canonical SMILES for [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate is CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccccc2)CC(O)[C@@H]1O.
What is the InChIKey of [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate?
The InChIKey is KOBGWGAEJJVPEL-SLQSYFLNSA-N. The full InChI is InChI=1S/C22H26O7/c1-2-26-22(25)27-14-19-21(24)17(23)13-20(29-19)28-18-11-7-6-10-16(18)12-15-8-4-3-5-9-15/h3-11,17,19-21,23-24H,2,12-14H2,1H3/t17?,19?,20?,21-/m0/s1.
What are the key properties of [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate?
[(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate has a molecular weight of 402.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-(2-benzylphenoxy)-3,4-dihydroxyoxan-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 143843045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).