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

C34H38O8 — CID 163100201

IUPACethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc(O)cc3)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1
InChIInChI=1S/C34H38O8/c1-4-40-33(37)29-16-24(20-11-14-26(36)23(15-20)19-9-12-22(35)13-10-19)31-28(41-29)18-27-25(32(31)39-3)17-30(42-27)34(2,38)21-7-5-6-8-21/h9-10,12-13,16,18,21,23,30,35,38H,4-8,11,14-15,17H2,1-3H3/b24-20-/t23-,30-,34-/m0/s1
InChIKeyGICRGLIGQDZOKR-RMTSOCRESA-N
MW574.67 g/mol
LogP5.78
Rot. Bonds6

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

ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163100201) has the molecular formula C34H38O8 and a molecular weight of 574.67 g/mol. Its IUPAC name is ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID163100201
Molecular FormulaC34H38O8
Molecular Weight574.67 g/mol
Exact Mass574.26
IUPAC Nameethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc(O)cc3)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1
InChIInChI=1S/C34H38O8/c1-4-40-33(37)29-16-24(20-11-14-26(36)23(15-20)19-9-12-22(35)13-10-19)31-28(41-29)18-27-25(32(31)39-3)17-30(42-27)34(2,38)21-7-5-6-8-21/h9-10,12-13,16,18,21,23,30,35,38H,4-8,11,14-15,17H2,1-3H3/b24-20-/t23-,30-,34-/m0/s1
InChIKeyGICRGLIGQDZOKR-RMTSOCRESA-N
XLogP5.78
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163100201) is ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc(O)cc3)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCCC2)O3)O1.
What is the InChIKey of ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is GICRGLIGQDZOKR-RMTSOCRESA-N. The full InChI is InChI=1S/C34H38O8/c1-4-40-33(37)29-16-24(20-11-14-26(36)23(15-20)19-9-12-22(35)13-10-19)31-28(41-29)18-27-25(32(31)39-3)17-30(42-27)34(2,38)21-7-5-6-8-21/h9-10,12-13,16,18,21,23,30,35,38H,4-8,11,14-15,17H2,1-3H3/b24-20-/t23-,30-,34-/m0/s1.
What are the key properties of ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 574.67 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5Z)-2-[(1S)-1-cyclopentyl-1-hydroxyethyl]-5-[(3S)-3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163100201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).