[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

C31H34O14 — CID 95370725

About [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 95370725) has the molecular formula C31H34O14 and a molecular weight of 630.60 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 95370725
• Molecular Formula: C31H34O14
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.19
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H34O14/c1-16(32)40-15-27-28(41-17(2)33)29(42-18(3)34)30(43-19(4)35)31(45-27)44-21-7-8-22(24(37)14-21)23(36)12-20-6-9-25-26(13-20)39-11-5-10-38-25/h6-9,13-14,27-31,37H,5,10-12,15H2,1-4H3/t27-,28+,29-,30-,31-/m0/s1
• InChIKey: OPQDOPWWBGEPER-JZVHMONDSA-N
• XLogP: 2.44
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	2.44
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 [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate (CID 95370725) is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?

The InChIKey is OPQDOPWWBGEPER-JZVHMONDSA-N. The full InChI is InChI=1S/C31H34O14/c1-16(32)40-15-27-28(41-17(2)33)29(42-18(3)34)30(43-19(4)35)31(45-27)44-21-7-8-22(24(37)14-21)23(36)12-20-6-9-25-26(13-20)39-11-5-10-38-25/h6-9,13-14,27-31,37H,5,10-12,15H2,1-4H3/t27-,28+,29-,30-,31-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 630.60 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 95370725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).