2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate

C26H32O9-2 — CID 46878384

IUPAC2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate
SMILESCC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC(=O)[O-])OC(C)(C)[C@@H]1CC(=O)[O-]
InChIInChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1
InChIKeyBQKCYOXFBVKBDA-DYNITIQCSA-L
MW488.53 g/mol
LogP1.05
Rot. Bonds7

About 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate

2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate (PubChem CID 46878384) has the molecular formula C26H32O9-2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate
PubChem CID46878384
Molecular FormulaC26H32O9-2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate
SMILESCC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC(=O)[O-])OC(C)(C)[C@@H]1CC(=O)[O-]
InChIInChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1
InChIKeyBQKCYOXFBVKBDA-DYNITIQCSA-L
XLogP1.05
TPSA149.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate?
The IUPAC name of 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate (CID 46878384) is 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate.
What is the SMILES notation for 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate?
The canonical SMILES for 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate is CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC(=O)[O-])OC(C)(C)[C@@H]1CC(=O)[O-].
What is the InChIKey of 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate?
The InChIKey is BQKCYOXFBVKBDA-DYNITIQCSA-L. The full InChI is InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1.
What are the key properties of 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate?
2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate has a molecular weight of 488.53 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5S)-4-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-5-(carboxylatomethyl)-4-(hydroxymethyl)-2,2-dimethyloxolan-3-yl]acetate is sourced from PubChem (CID 46878384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).