(3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one

C23H32O3 — CID 10172346

IUPAC(3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one
SMILESC/C=C(\C)C1C(/C=C/C=C(\C)C(C)=O)C2CC3OC3(C)CC2C2OC21C
InChIInChI=1S/C23H32O3/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19-22(5,25-19)12-18(17)21-23(20,6)26-21/h7-10,16-21H,11-12H2,1-6H3/b10-8+,13-7+,14-9+
InChIKeyNGQCCEAFBSISCH-AUXONOHWSA-N
MW356.51 g/mol
LogP4.63
Rot. Bonds4

About (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one

(3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one (PubChem CID 10172346) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one
PubChem CID10172346
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one
SMILESC/C=C(\C)C1C(/C=C/C=C(\C)C(C)=O)C2CC3OC3(C)CC2C2OC21C
InChIInChI=1S/C23H32O3/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19-22(5,25-19)12-18(17)21-23(20,6)26-21/h7-10,16-21H,11-12H2,1-6H3/b10-8+,13-7+,14-9+
InChIKeyNGQCCEAFBSISCH-AUXONOHWSA-N
XLogP4.63
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one (CID 10172346) is (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one is C/C=C(\C)C1C(/C=C/C=C(\C)C(C)=O)C2CC3OC3(C)CC2C2OC21C.
What is the InChIKey of (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one?
The InChIKey is NGQCCEAFBSISCH-AUXONOHWSA-N. The full InChI is InChI=1S/C23H32O3/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19-22(5,25-19)12-18(17)21-23(20,6)26-21/h7-10,16-21H,11-12H2,1-6H3/b10-8+,13-7+,14-9+.
What are the key properties of (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one?
(3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one has a molecular weight of 356.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[5-[(E)-but-2-en-2-yl]-4,11-dimethyl-3,10-dioxatetracyclo[5.5.0.02,4.09,11]dodecan-6-yl]-3-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 10172346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).