(1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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

C25H28O5 — CID 44557441

IUPAC(1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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=C/C[C@@H](O)/C=C3/C=C/C(=C4/C(=O)O[C@]2(C[C@@H]1C)C4=O)OC3
InChIInChI=1S/C25H28O5/c1-15-6-5-7-19(26)10-18-8-9-20(29-14-18)21-22(27)25(30-23(21)28)13-17(3)16(2)12-24(25,4)11-15/h5-6,8-12,17,19,26H,7,13-14H2,1-4H3/b6-5-,15-11-,18-10-,21-20-/t17-,19+,24-,25+/m0/s1
InChIKeySWMOMSBFRQXQAA-QAUUERMHSA-N
MW408.49 g/mol
LogP3.88
Rot. Bonds

About (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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

(1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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 44557441) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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(1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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 CID44557441
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name(1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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=C/C[C@@H](O)/C=C3/C=C/C(=C4/C(=O)O[C@]2(C[C@@H]1C)C4=O)OC3
InChIInChI=1S/C25H28O5/c1-15-6-5-7-19(26)10-18-8-9-20(29-14-18)21-22(27)25(30-23(21)28)13-17(3)16(2)12-24(25,4)11-15/h5-6,8-12,17,19,26H,7,13-14H2,1-4H3/b6-5-,15-11-,18-10-,21-20-/t17-,19+,24-,25+/m0/s1
InChIKeySWMOMSBFRQXQAA-QAUUERMHSA-N
XLogP3.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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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Frequently Asked Questions

What is the IUPAC name of (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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 (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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 44557441) is (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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 (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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 (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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=C/C[C@@H](O)/C=C3/C=C/C(=C4/C(=O)O[C@]2(C[C@@H]1C)C4=O)OC3.
What is the InChIKey of (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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 SWMOMSBFRQXQAA-QAUUERMHSA-N. The full InChI is InChI=1S/C25H28O5/c1-15-6-5-7-19(26)10-18-8-9-20(29-14-18)21-22(27)25(30-23(21)28)13-17(3)16(2)12-24(25,4)11-15/h5-6,8-12,17,19,26H,7,13-14H2,1-4H3/b6-5-,15-11-,18-10-,21-20-/t17-,19+,24-,25+/m0/s1.
What are the key properties of (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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?
(1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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 408.49 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5S,7S,10R,11E,13E,16R,17Z)-16-hydroxy-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 44557441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).