(4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C25H26O7 — CID 96544679

IUPAC(4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESC[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccco1)CC(=O)O3
InChIInChI=1S/C25H26O7/c1-15-7-5-10-17(26)9-4-2-3-8-16-13-20-23(24(28)22(16)25(29)31-15)18(14-21(27)32-20)19-11-6-12-30-19/h3,6,8,11-13,15,18,28H,2,4-5,7,9-10,14H2,1H3/b8-3+/t15-,18+/m1/s1
InChIKeyRWCVMLCYBFWAQS-FQTAWFPPSA-N
MW438.48 g/mol
LogP4.91
Rot. Bonds1

About (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544679) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

Compound Name(4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
PubChem CID96544679
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name(4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESC[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccco1)CC(=O)O3
InChIInChI=1S/C25H26O7/c1-15-7-5-10-17(26)9-4-2-3-8-16-13-20-23(24(28)22(16)25(29)31-15)18(14-21(27)32-20)19-11-6-12-30-19/h3,6,8,11-13,15,18,28H,2,4-5,7,9-10,14H2,1H3/b8-3+/t15-,18+/m1/s1
InChIKeyRWCVMLCYBFWAQS-FQTAWFPPSA-N
XLogP4.91
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The IUPAC name of (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544679) is (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.
What is the SMILES notation for (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The canonical SMILES for (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccco1)CC(=O)O3.
What is the InChIKey of (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The InChIKey is RWCVMLCYBFWAQS-FQTAWFPPSA-N. The full InChI is InChI=1S/C25H26O7/c1-15-7-5-10-17(26)9-4-2-3-8-16-13-20-23(24(28)22(16)25(29)31-15)18(14-21(27)32-20)19-11-6-12-30-19/h3,6,8,11-13,15,18,28H,2,4-5,7,9-10,14H2,1H3/b8-3+/t15-,18+/m1/s1.
What are the key properties of (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
(4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione has a molecular weight of 438.48 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,12E,20R)-20-(furan-2-yl)-22-hydroxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is sourced from PubChem (CID 96544679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).