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

C31H38O10 — CID 91573304

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(CC(C)C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H38O10/c1-18(2)15-23-11-13-24(14-12-23)16-25-9-7-8-10-26(25)40-31-30(39-22(6)35)29(38-21(5)34)28(37-20(4)33)27(41-31)17-36-19(3)32/h7-14,18,27-31H,15-17H2,1-6H3/t27-,28-,29+,30-,31?/m1/s1
InChIKeyFOOLUSPXOKZHCU-JCLUOYIWSA-N
MW570.64 g/mol
LogP3.94
Rot. Bonds11

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 91573304) has the molecular formula C31H38O10 and a molecular weight of 570.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID91573304
Molecular FormulaC31H38O10
Molecular Weight570.64 g/mol
Exact Mass570.25
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(CC(C)C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H38O10/c1-18(2)15-23-11-13-24(14-12-23)16-25-9-7-8-10-26(25)40-31-30(39-22(6)35)29(38-21(5)34)28(37-20(4)33)27(41-31)17-36-19(3)32/h7-14,18,27-31H,15-17H2,1-6H3/t27-,28-,29+,30-,31?/m1/s1
InChIKeyFOOLUSPXOKZHCU-JCLUOYIWSA-N
XLogP3.94
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(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,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019994
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 59711564
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 166998011
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[4-(2-methylpropyl)phenoxy]oxan-2-yl]methyl acetate
CID 167150918

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate (CID 91573304) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccccc2Cc2ccc(CC(C)C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is FOOLUSPXOKZHCU-JCLUOYIWSA-N. The full InChI is InChI=1S/C31H38O10/c1-18(2)15-23-11-13-24(14-12-23)16-25-9-7-8-10-26(25)40-31-30(39-22(6)35)29(38-21(5)34)28(37-20(4)33)27(41-31)17-36-19(3)32/h7-14,18,27-31H,15-17H2,1-6H3/t27-,28-,29+,30-,31?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 570.64 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 91573304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).