[(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate

C31H37NO11 — CID 163510195

About [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate

[(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate (PubChem CID 163510195) has the molecular formula C31H37NO11 and a molecular weight of 599.63 g/mol. Its IUPAC name is [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
• PubChem CID: 163510195
• Molecular Formula: C31H37NO11
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.24
• IUPAC Name: [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
• SMILES: CC[C@H](OC(C)=O)[C@H]1O[C@H](Oc2ccc(-c3cccc(C(=O)NC)c3)cc2C)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H37NO11/c1-8-24(38-17(3)33)26-27(39-18(4)34)28(40-19(5)35)29(41-20(6)36)31(43-26)42-25-13-12-22(14-16(25)2)21-10-9-11-23(15-21)30(37)32-7/h9-15,24,26-29,31H,8H2,1-7H3,(H,32,37)/t24-,26+,27+,28?,29-,31-/m0/s1
• InChIKey: DCBDTWHJFLNOEQ-GOWVKYCJSA-N
• XLogP: 3.26
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?

The IUPAC name of [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate (CID 163510195) is [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate.

What is the SMILES notation for [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?

The canonical SMILES for [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate is CC[C@H](OC(C)=O)[C@H]1O[C@H](Oc2ccc(-c3cccc(C(=O)NC)c3)cc2C)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?

The InChIKey is DCBDTWHJFLNOEQ-GOWVKYCJSA-N. The full InChI is InChI=1S/C31H37NO11/c1-8-24(38-17(3)33)26-27(39-18(4)34)28(40-19(5)35)29(41-20(6)36)31(43-26)42-25-13-12-22(14-16(25)2)21-10-9-11-23(15-21)30(37)32-7/h9-15,24,26-29,31H,8H2,1-7H3,(H,32,37)/t24-,26+,27+,28?,29-,31-/m0/s1.

What are the key properties of [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?

[(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate has a molecular weight of 599.63 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate is sourced from PubChem (CID 163510195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).