17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone

C23H22O6 — CID 155553216

IUPAC17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone
SMILESCC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(OC431)C(=O)C=CC5=O)C2=O
InChIInChI=1S/C23H22O6/c1-11(2)7-8-22-20(27)12-9-13-18(26)17-14(24)5-6-15(25)19(17)28-23(13,22)16(10-12)21(3,4)29-22/h5-7,9,12,16H,8,10H2,1-4H3
InChIKeyGNVQDZHEAJNEMV-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.34
Rot. Bonds2

About 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone

17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone (PubChem CID 155553216) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone.

Molecular Properties

Compound Name17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone
PubChem CID155553216
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone
SMILESCC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(OC431)C(=O)C=CC5=O)C2=O
InChIInChI=1S/C23H22O6/c1-11(2)7-8-22-20(27)12-9-13-18(26)17-14(24)5-6-15(25)19(17)28-23(13,22)16(10-12)21(3,4)29-22/h5-7,9,12,16H,8,10H2,1-4H3
InChIKeyGNVQDZHEAJNEMV-UHFFFAOYSA-N
XLogP2.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone?
The IUPAC name of 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone (CID 155553216) is 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone.
What is the SMILES notation for 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone?
The canonical SMILES for 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone is CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(OC431)C(=O)C=CC5=O)C2=O.
What is the InChIKey of 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone?
The InChIKey is GNVQDZHEAJNEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-11(2)7-8-22-20(27)12-9-13-18(26)17-14(24)5-6-15(25)19(17)28-23(13,22)16(10-12)21(3,4)29-22/h5-7,9,12,16H,8,10H2,1-4H3.
What are the key properties of 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone?
17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone has a molecular weight of 394.42 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone is sourced from PubChem (CID 155553216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).