[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate

C29H30O11 — CID 3787728

IUPAC[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C=CC(=O)c3ccccc3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H30O11/c1-17(30)35-16-25-26(36-18(2)31)27(37-19(3)32)28(38-20(4)33)29(40-25)39-23-13-10-21(11-14-23)12-15-24(34)22-8-6-5-7-9-22/h5-15,25-29H,16H2,1-4H3
InChIKeyVNFHFOIVRGNPPS-UHFFFAOYSA-N
MW554.55 g/mol
LogP3.04
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 3787728) has the molecular formula C29H30O11 and a molecular weight of 554.55 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate
PubChem CID3787728
Molecular FormulaC29H30O11
Molecular Weight554.55 g/mol
Exact Mass554.18
IUPAC Name[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C=CC(=O)c3ccccc3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H30O11/c1-17(30)35-16-25-26(36-18(2)31)27(37-19(3)32)28(38-20(4)33)29(40-25)39-23-13-10-21(11-14-23)12-15-24(34)22-8-6-5-7-9-22/h5-15,25-29H,16H2,1-4H3
InChIKeyVNFHFOIVRGNPPS-UHFFFAOYSA-N
XLogP3.04
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-3-[4-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028304
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate
CID 124772180
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11227482
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 122587867

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate (CID 3787728) is [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(C=CC(=O)c3ccccc3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is VNFHFOIVRGNPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O11/c1-17(30)35-16-25-26(36-18(2)31)27(37-19(3)32)28(38-20(4)33)29(40-25)39-23-13-10-21(11-14-23)12-15-24(34)22-8-6-5-7-9-22/h5-15,25-29H,16H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 554.55 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3787728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).