1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C29H20O4 — CID 102227628

IUPAC1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)C1OOC2(CC23OOC(c4ccccc42)c2ccccc23)c2ccccc21
InChIInChI=1S/C29H20O4/c1-5-13-22-18(9-1)26-19-10-2-6-14-23(19)28(22,32-30-26)17-29-24-15-7-3-11-20(24)27(31-33-29)21-12-4-8-16-25(21)29/h1-16,26-27H,17H2
InChIKeyKUINIOXLAPGNGF-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.99
Rot. Bonds2

About 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 102227628) has the molecular formula C29H20O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID102227628
Molecular FormulaC29H20O4
Molecular Weight432.48 g/mol
Exact Mass432.14
IUPAC Name1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)C1OOC2(CC23OOC(c4ccccc42)c2ccccc23)c2ccccc21
InChIInChI=1S/C29H20O4/c1-5-13-22-18(9-1)26-19-10-2-6-14-23(19)28(22,32-30-26)17-29-24-15-7-3-11-20(24)27(31-33-29)21-12-4-8-16-25(21)29/h1-16,26-27H,17H2
InChIKeyKUINIOXLAPGNGF-UHFFFAOYSA-N
XLogP5.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene with MolForge

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Related Compounds

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CID 98390961
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CID 90482134
dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13448874
(1S,9R)-8,8,9-trimethyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 10608340
(1R,3R)-1-(4-bromophenyl)-3-(fluoromethyl)-3-(4-methoxyphenyl)-1H-2-benzofuran
CID 154713773
(15S,19R)-1-chloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98268526
2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde
CID 102202062
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
(1R,8R,9S,11R)-10,10-dichloro-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 124923761
(1R,3R)-3-ethyl-1-methyl-3H-2-benzofuran-1-ol
CID 15741867
(1S,2S,3R)-1,2,3-trimethyl-2,3-dihydroinden-1-ol
CID 100995671
heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,18,20,24,26-decaene
CID 140797975

Frequently Asked Questions

What is the IUPAC name of 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 102227628) is 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is c1ccc2c(c1)C1OOC2(CC23OOC(c4ccccc42)c2ccccc23)c2ccccc21.
What is the InChIKey of 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is KUINIOXLAPGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O4/c1-5-13-22-18(9-1)26-19-10-2-6-14-23(19)28(22,32-30-26)17-29-24-15-7-3-11-20(24)27(31-33-29)21-12-4-8-16-25(21)29/h1-16,26-27H,17H2.
What are the key properties of 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 432.48 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ylmethyl)-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 102227628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).