ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C25H34O7 — CID 162833932

About ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162833932) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 162833932
• Molecular Formula: C25H34O7
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.23
• IUPAC Name: ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1
• InChI: InChI=1S/C25H34O7/c1-6-29-24(27)20-12-16(9-8-15(2)3)22-19(31-20)14-18-17(23(22)30-11-7-10-26)13-21(32-18)25(4,5)28/h9,12,14-15,21,26,28H,6-8,10-11,13H2,1-5H3/t21-/m0/s1
• InChIKey: OZLAJPTZIDXJBF-NRFANRHFSA-N
• XLogP: 3.79
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162833932) is ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1.

What is the InChIKey of ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is OZLAJPTZIDXJBF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34O7/c1-6-29-24(27)20-12-16(9-8-15(2)3)22-19(31-20)14-18-17(23(22)30-11-7-10-26)13-21(32-18)25(4,5)28/h9,12,14-15,21,26,28H,6-8,10-11,13H2,1-5H3/t21-/m0/s1.

What are the key properties of ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 446.54 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(2-hydroxypropan-2-yl)-4-(3-hydroxypropoxy)-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162833932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).