[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate

C29H28O12 — CID 98468142

About [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 98468142) has the molecular formula C29H28O12 and a molecular weight of 568.53 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 98468142
• Molecular Formula: C29H28O12
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.16
• IUPAC Name: [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C29H28O12/c1-15(30)35-14-24-26(37-16(2)31)27(38-17(3)32)28(39-18(4)33)29(41-24)40-20-10-11-21-23(12-20)36-13-22(25(21)34)19-8-6-5-7-9-19/h5-13,24,26-29H,14H2,1-4H3/t24-,26-,27-,28-,29+/m0/s1
• InChIKey: IKJNNQJEFRCUHB-MZCDCCSRSA-N
• XLogP: 2.92
• TPSA: 153.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate (CID 98468142) is [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is IKJNNQJEFRCUHB-MZCDCCSRSA-N. The full InChI is InChI=1S/C29H28O12/c1-15(30)35-14-24-26(37-16(2)31)27(38-17(3)32)28(39-18(4)33)29(41-24)40-20-10-11-21-23(12-20)36-13-22(25(21)34)19-8-6-5-7-9-19/h5-13,24,26-29H,14H2,1-4H3/t24-,26-,27-,28-,29+/m0/s1.

What are the key properties of [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate?

[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 568.53 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 98468142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).