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

C26H28O7 — CID 71753692

IUPAC(4S,12E)-20-(furan-2-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESCOc1c2c(cc3c1C(c1ccco1)CC(=O)O3)/C=C/CCCC(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C26H28O7/c1-16-8-6-11-18(27)10-5-3-4-9-17-14-21-24(25(30-2)23(17)26(29)32-16)19(15-22(28)33-21)20-12-7-13-31-20/h4,7,9,12-14,16,19H,3,5-6,8,10-11,15H2,1-2H3/b9-4+/t16-,19?/m0/s1
InChIKeyHDNRNUXKLQQPKY-GXFULXNDSA-N
MW452.50 g/mol
LogP5.21
Rot. Bonds2

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

(4S,12E)-20-(furan-2-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71753692) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is (4S,12E)-20-(furan-2-yl)-22-methoxy-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(4S,12E)-20-(furan-2-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
PubChem CID71753692
Molecular FormulaC26H28O7
Molecular Weight452.50 g/mol
Exact Mass452.18
IUPAC Name(4S,12E)-20-(furan-2-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESCOc1c2c(cc3c1C(c1ccco1)CC(=O)O3)/C=C/CCCC(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C26H28O7/c1-16-8-6-11-18(27)10-5-3-4-9-17-14-21-24(25(30-2)23(17)26(29)32-16)19(15-22(28)33-21)20-12-7-13-31-20/h4,7,9,12-14,16,19H,3,5-6,8,10-11,15H2,1-2H3/b9-4+/t16-,19?/m0/s1
InChIKeyHDNRNUXKLQQPKY-GXFULXNDSA-N
XLogP5.21
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,12E)-20-(furan-2-yl)-22-methoxy-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 (4S,12E)-20-(furan-2-yl)-22-methoxy-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 (4S,12E)-20-(furan-2-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71753692) is (4S,12E)-20-(furan-2-yl)-22-methoxy-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 (4S,12E)-20-(furan-2-yl)-22-methoxy-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 (4S,12E)-20-(furan-2-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1c2c(cc3c1C(c1ccco1)CC(=O)O3)/C=C/CCCC(=O)CCC[C@H](C)OC2=O.
What is the InChIKey of (4S,12E)-20-(furan-2-yl)-22-methoxy-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 HDNRNUXKLQQPKY-GXFULXNDSA-N. The full InChI is InChI=1S/C26H28O7/c1-16-8-6-11-18(27)10-5-3-4-9-17-14-21-24(25(30-2)23(17)26(29)32-16)19(15-22(28)33-21)20-12-7-13-31-20/h4,7,9,12-14,16,19H,3,5-6,8,10-11,15H2,1-2H3/b9-4+/t16-,19?/m0/s1.
What are the key properties of (4S,12E)-20-(furan-2-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
(4S,12E)-20-(furan-2-yl)-22-methoxy-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 452.50 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12E)-20-(furan-2-yl)-22-methoxy-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 71753692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).