[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate

C23H32O12 — CID 100998010

About [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate

[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate (PubChem CID 100998010) has the molecular formula C23H32O12 and a molecular weight of 500.50 g/mol. Its IUPAC name is [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate.

Molecular Properties

• Compound Name: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate
• PubChem CID: 100998010
• Molecular Formula: C23H32O12
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.19
• IUPAC Name: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate
• SMILES: CCC/C=C/C(=O)OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C23H32O12/c1-2-3-4-5-16(26)31-11-23(30)12-32-22(20(23)29)35-19-18(28)17(27)15(10-24)34-21(19)33-14-8-6-13(25)7-9-14/h4-9,15,17-22,24-25,27-30H,2-3,10-12H2,1H3/b5-4+/t15-,17-,18+,19-,20+,21-,22+,23-/m1/s1
• InChIKey: LFLLAUFDKMXSRX-IWLLWIOYSA-N
• XLogP: -1.06
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate?

The IUPAC name of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate (CID 100998010) is [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate.

What is the SMILES notation for [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate?

The canonical SMILES for [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate is CCC/C=C/C(=O)OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate?

The InChIKey is LFLLAUFDKMXSRX-IWLLWIOYSA-N. The full InChI is InChI=1S/C23H32O12/c1-2-3-4-5-16(26)31-11-23(30)12-32-22(20(23)29)35-19-18(28)17(27)15(10-24)34-21(19)33-14-8-6-13(25)7-9-14/h4-9,15,17-22,24-25,27-30H,2-3,10-12H2,1H3/b5-4+/t15-,17-,18+,19-,20+,21-,22+,23-/m1/s1.

What are the key properties of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate?

[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate has a molecular weight of 500.50 g/mol, XLogP of -1.06, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate is sourced from PubChem (CID 100998010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).