7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one

C28H29NO8 — CID 58214585

About 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one (PubChem CID 58214585) has the molecular formula C28H29NO8 and a molecular weight of 507.54 g/mol. Its IUPAC name is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one
• PubChem CID: 58214585
• Molecular Formula: C28H29NO8
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.19
• IUPAC Name: 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(CC(=O)c4c[nH]c5ccccc45)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C28H29NO8/c1-14-21(35-27-23(32)22(31)25(34-4)28(2,3)37-27)10-9-15-11-16(26(33)36-24(14)15)12-20(30)18-13-29-19-8-6-5-7-17(18)19/h5-11,13,22-23,25,27,29,31-32H,12H2,1-4H3/t22-,23+,25+,27+/m0/s1
• InChIKey: KXYVGEWLBXLMGI-CXQACEEJSA-N
• XLogP: 3.26
• TPSA: 131.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one?

The IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one (CID 58214585) is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one.

What is the SMILES notation for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one?

The canonical SMILES for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(CC(=O)c4c[nH]c5ccccc45)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one?

The InChIKey is KXYVGEWLBXLMGI-CXQACEEJSA-N. The full InChI is InChI=1S/C28H29NO8/c1-14-21(35-27-23(32)22(31)25(34-4)28(2,3)37-27)10-9-15-11-16(26(33)36-24(14)15)12-20(30)18-13-29-19-8-6-5-7-17(18)19/h5-11,13,22-23,25,27,29,31-32H,12H2,1-4H3/t22-,23+,25+,27+/m0/s1.

What are the key properties of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one?

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one has a molecular weight of 507.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one is sourced from PubChem (CID 58214585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).