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

C30H36O11 — CID 12019994

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC(C)C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H36O11/c1-17(2)36-24-13-11-22(12-14-24)15-23-9-7-8-10-25(23)40-30-29(39-21(6)34)28(38-20(5)33)27(37-19(4)32)26(41-30)16-35-18(3)31/h7-14,17,26-30H,15-16H2,1-6H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyHXLWVZZRRGIWLV-CMPUJJQDSA-N
MW572.61 g/mol
LogP3.53
Rot. Bonds11

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 12019994) has the molecular formula C30H36O11 and a molecular weight of 572.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID12019994
Molecular FormulaC30H36O11
Molecular Weight572.61 g/mol
Exact Mass572.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC(C)C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H36O11/c1-17(2)36-24-13-11-22(12-14-24)15-23-9-7-8-10-25(23)40-30-29(39-21(6)34)28(38-20(5)33)27(37-19(4)32)26(41-30)16-35-18(3)31/h7-14,17,26-30H,15-16H2,1-6H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyHXLWVZZRRGIWLV-CMPUJJQDSA-N
XLogP3.53
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91573304
[(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-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(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,6S)-3,4,5-triacetyloxy-6-[2-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 59711564
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 166998011
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91524165

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate (CID 12019994) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC(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,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is HXLWVZZRRGIWLV-CMPUJJQDSA-N. The full InChI is InChI=1S/C30H36O11/c1-17(2)36-24-13-11-22(12-14-24)15-23-9-7-8-10-25(23)40-30-29(39-21(6)34)28(38-20(5)33)27(37-19(4)32)26(41-30)16-35-18(3)31/h7-14,17,26-30H,15-16H2,1-6H3/t26-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 572.61 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-propan-2-yloxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 12019994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).