ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C31H34O7 — CID 163102902

About ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163102902) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163102902
• Molecular Formula: C31H34O7
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.23
• IUPAC Name: ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](Cc3ccccc3)C2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1
• InChI: InChI=1S/C31H34O7/c1-5-36-30(33)26-15-21(19-11-12-23(32)20(14-19)13-18-9-7-6-8-10-18)28-25(37-26)17-24-22(29(28)35-4)16-27(38-24)31(2,3)34/h6-10,15,17,20,27,34H,5,11-14,16H2,1-4H3/b21-19-/t20-,27+/m1/s1
• InChIKey: SGGSHXRWNDWGAI-ZZRWCQDGSA-N
• XLogP: 4.97
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163102902) is ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](Cc3ccccc3)C2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1.

What is the InChIKey of ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is SGGSHXRWNDWGAI-ZZRWCQDGSA-N. The full InChI is InChI=1S/C31H34O7/c1-5-36-30(33)26-15-21(19-11-12-23(32)20(14-19)13-18-9-7-6-8-10-18)28-25(37-26)17-24-22(29(28)35-4)16-27(38-24)31(2,3)34/h6-10,15,17,20,27,34H,5,11-14,16H2,1-4H3/b21-19-/t20-,27+/m1/s1.

What are the key properties of ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,5Z)-5-[(3R)-3-benzyl-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163102902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).