ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C27H36O6 — CID 162826966

About ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162826966) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 162826966
• Molecular Formula: C27H36O6
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.25
• IUPAC Name: ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1
• InChI: InChI=1S/C27H36O6/c1-6-31-26(28)22-13-17(12-11-16(2)3)24-21(32-22)15-20-19(25(24)30-5)14-23(33-20)27(4,29)18-9-7-8-10-18/h12-13,15-16,18,23,29H,6-11,14H2,1-5H3/b17-12+/t23-,27-/m0/s1
• InChIKey: IPMOGJONXPBRFO-WTVRRKGOSA-N
• XLogP: 5.21
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162826966) is ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1.

What is the InChIKey of ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is IPMOGJONXPBRFO-WTVRRKGOSA-N. The full InChI is InChI=1S/C27H36O6/c1-6-31-26(28)22-13-17(12-11-16(2)3)24-21(32-22)15-20-19(25(24)30-5)14-23(33-20)27(4,29)18-9-7-8-10-18/h12-13,15-16,18,23,29H,6-11,14H2,1-5H3/b17-12+/t23-,27-/m0/s1.

What are the key properties of ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 456.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,5E)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-4-methoxy-5-(3-methylbutylidene)-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162826966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).