[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate

C30H34O8 — CID 91493814

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(CCOCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H34O8/c1-20(31)36-19-26-27(32)28(33)29(34)30(38-26)37-25-10-6-5-9-24(25)17-22-13-11-21(12-14-22)15-16-35-18-23-7-3-2-4-8-23/h2-14,26-30,32-34H,15-19H2,1H3/t26-,27-,28+,29-,30?/m1/s1
InChIKeyBSTBVCFQZBURSO-MPUKMYDRSA-N
MW522.59 g/mol
LogP2.79
Rot. Bonds11

About [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 91493814) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID91493814
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(CCOCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H34O8/c1-20(31)36-19-26-27(32)28(33)29(34)30(38-26)37-25-10-6-5-9-24(25)17-22-13-11-21(12-14-22)15-16-35-18-23-7-3-2-4-8-23/h2-14,26-30,32-34H,15-19H2,1H3/t26-,27-,28+,29-,30?/m1/s1
InChIKeyBSTBVCFQZBURSO-MPUKMYDRSA-N
XLogP2.79
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 11209634
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
(2R,3S,4S,5R,6S)-2-(methoxymethyl)-6-[2-[(4-methylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 58191924
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91573304
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 166998011
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate (CID 91493814) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(CCOCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is BSTBVCFQZBURSO-MPUKMYDRSA-N. The full InChI is InChI=1S/C30H34O8/c1-20(31)36-19-26-27(32)28(33)29(34)30(38-26)37-25-10-6-5-9-24(25)17-22-13-11-21(12-14-22)15-16-35-18-23-7-3-2-4-8-23/h2-14,26-30,32-34H,15-19H2,1H3/t26-,27-,28+,29-,30?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 522.59 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[4-(2-phenylmethoxyethyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 91493814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).