(1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione

C25H28O4 — CID 123322780

IUPAC(1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
SMILESCC1=C[C@@]2(C)C=C(C)[C@@H](C)C[C@]23OC(=O)/C(=C2/C=CC(=CCCC=C1)CO2)C3=O
InChIInChI=1S/C25H28O4/c1-16-8-6-5-7-9-19-10-11-20(28-15-19)21-22(26)25(29-23(21)27)14-18(3)17(2)13-24(25,4)12-16/h6,8-13,18H,5,7,14-15H2,1-4H3/b8-6?,16-12?,19-9?,21-20+/t18-,24-,25+/m0/s1
InChIKeyHFHJEHWFJWGNEW-SEGGUSBISA-N
MW392.50 g/mol
LogP4.91
Rot. Bonds

About (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione

(1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione (PubChem CID 123322780) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione.

Molecular Properties

Compound Name(1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
PubChem CID123322780
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
SMILESCC1=C[C@@]2(C)C=C(C)[C@@H](C)C[C@]23OC(=O)/C(=C2/C=CC(=CCCC=C1)CO2)C3=O
InChIInChI=1S/C25H28O4/c1-16-8-6-5-7-9-19-10-11-20(28-15-19)21-22(26)25(29-23(21)27)14-18(3)17(2)13-24(25,4)12-16/h6,8-13,18H,5,7,14-15H2,1-4H3/b8-6?,16-12?,19-9?,21-20+/t18-,24-,25+/m0/s1
InChIKeyHFHJEHWFJWGNEW-SEGGUSBISA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione with MolForge

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Related Compounds

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CID 15294091
(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione
CID 162888840
(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione
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CID 163019291
Deflectin 1b
CID 49864149

Frequently Asked Questions

What is the IUPAC name of (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione?
The IUPAC name of (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione (CID 123322780) is (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione.
What is the SMILES notation for (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione?
The canonical SMILES for (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione is CC1=C[C@@]2(C)C=C(C)[C@@H](C)C[C@]23OC(=O)/C(=C2/C=CC(=CCCC=C1)CO2)C3=O.
What is the InChIKey of (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione?
The InChIKey is HFHJEHWFJWGNEW-SEGGUSBISA-N. The full InChI is InChI=1S/C25H28O4/c1-16-8-6-5-7-9-19-10-11-20(28-15-19)21-22(26)25(29-23(21)27)14-18(3)17(2)13-24(25,4)12-16/h6,8-13,18H,5,7,14-15H2,1-4H3/b8-6?,16-12?,19-9?,21-20+/t18-,24-,25+/m0/s1.
What are the key properties of (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione?
(1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione has a molecular weight of 392.50 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione is sourced from PubChem (CID 123322780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).