23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione

C30H24O4 — CID 3574508

IUPAC23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione
SMILESCC(C)=CC1Oc2c(c3c(c4ccccc24)OC(C)(C)C=C3)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3
InChIKeyVYNGZASNGVAOMT-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.58
Rot. Bonds1

About 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione

23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione (PubChem CID 3574508) has the molecular formula C30H24O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione.

Molecular Properties

Compound Name23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione
PubChem CID3574508
Molecular FormulaC30H24O4
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione
SMILESCC(C)=CC1Oc2c(c3c(c4ccccc24)OC(C)(C)C=C3)C2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3
InChIKeyVYNGZASNGVAOMT-UHFFFAOYSA-N
XLogP6.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione?
The IUPAC name of 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione (CID 3574508) is 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione.
What is the SMILES notation for 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione?
The canonical SMILES for 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione is CC(C)=CC1Oc2c(c3c(c4ccccc24)OC(C)(C)C=C3)C2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione?
The InChIKey is VYNGZASNGVAOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3.
What are the key properties of 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione?
23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione has a molecular weight of 448.52 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-dimethyl-12-(2-methylprop-1-enyl)-13,22-dioxahexacyclo[12.12.0.02,11.04,9.015,20.021,26]hexacosa-1(14),2(11),4,6,8,15,17,19,21(26),24-decaene-3,10-dione is sourced from PubChem (CID 3574508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).