[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

C31H34O14 — CID 124711995

About [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 124711995) has the molecular formula C31H34O14 and a molecular weight of 630.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 124711995
• Molecular Formula: C31H34O14
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.19
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
• SMILES: CCc1c(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)ccc(C(=O)Cc2ccc3c(c2)OCO3)c1O
• InChI: InChI=1S/C31H34O14/c1-6-20-23(10-8-21(27(20)37)22(36)11-19-7-9-24-25(12-19)40-14-39-24)44-31-30(43-18(5)35)29(42-17(4)34)28(41-16(3)33)26(45-31)13-38-15(2)32/h7-10,12,26,28-31,37H,6,11,13-14H2,1-5H3/t26-,28+,29-,30-,31-/m1/s1
• InChIKey: VBEJBERDNOPXME-YJWURLRRSA-N
• XLogP: 2.57
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate (CID 124711995) is [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is CCc1c(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)ccc(C(=O)Cc2ccc3c(c2)OCO3)c1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?

The InChIKey is VBEJBERDNOPXME-YJWURLRRSA-N. The full InChI is InChI=1S/C31H34O14/c1-6-20-23(10-8-21(27(20)37)22(36)11-19-7-9-24-25(12-19)40-14-39-24)44-31-30(43-18(5)35)29(42-17(4)34)28(41-16(3)33)26(45-31)13-38-15(2)32/h7-10,12,26,28-31,37H,6,11,13-14H2,1-5H3/t26-,28+,29-,30-,31-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 630.60 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124711995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).