[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate

C27H29NO11 — CID 124837285

About [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 124837285) has the molecular formula C27H29NO11 and a molecular weight of 543.53 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 124837285
• Molecular Formula: C27H29NO11
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.17
• IUPAC Name: [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccco3)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H29NO11/c1-15(29)28-24-26(37-18(4)32)25(36-17(3)31)23(14-35-16(2)30)39-27(24)38-21-9-7-19(8-10-21)22(33)12-11-20-6-5-13-34-20/h5-13,23-27H,14H2,1-4H3,(H,28,29)/b12-11+/t23-,24+,25+,26-,27-/m1/s1
• InChIKey: OQUGHBWMRWLNMR-MIQUMJAZSA-N
• XLogP: 2.21
• TPSA: 156.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate (CID 124837285) is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccco3)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is OQUGHBWMRWLNMR-MIQUMJAZSA-N. The full InChI is InChI=1S/C27H29NO11/c1-15(29)28-24-26(37-18(4)32)25(36-17(3)31)23(14-35-16(2)30)39-27(24)38-21-9-7-19(8-10-21)22(33)12-11-20-6-5-13-34-20/h5-13,23-27H,14H2,1-4H3,(H,28,29)/b12-11+/t23-,24+,25+,26-,27-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 543.53 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124837285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).