3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione

C24H30O4 — CID 129244721

IUPAC3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione
SMILESO=C1OCC2CCCCC2COC(=O)c2ccc1c1c2CC2CCCCC2C1
InChIInChI=1S/C24H30O4/c25-23-19-9-10-20(22-12-16-6-2-1-5-15(16)11-21(19)22)24(26)28-14-18-8-4-3-7-17(18)13-27-23/h9-10,15-18H,1-8,11-14H2
InChIKeyVOGRXZMLRKKDKH-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.73
Rot. Bonds

About 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione

3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione (PubChem CID 129244721) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione.

Molecular Properties

Compound Name3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione
PubChem CID129244721
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione
SMILESO=C1OCC2CCCCC2COC(=O)c2ccc1c1c2CC2CCCCC2C1
InChIInChI=1S/C24H30O4/c25-23-19-9-10-20(22-12-16-6-2-1-5-15(16)11-21(19)22)24(26)28-14-18-8-4-3-7-17(18)13-27-23/h9-10,15-18H,1-8,11-14H2
InChIKeyVOGRXZMLRKKDKH-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione?
The IUPAC name of 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione (CID 129244721) is 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione.
What is the SMILES notation for 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione?
The canonical SMILES for 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione is O=C1OCC2CCCCC2COC(=O)c2ccc1c1c2CC2CCCCC2C1.
What is the InChIKey of 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione?
The InChIKey is VOGRXZMLRKKDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c25-23-19-9-10-20(22-12-16-6-2-1-5-15(16)11-21(19)22)24(26)28-14-18-8-4-3-7-17(18)13-27-23/h9-10,15-18H,1-8,11-14H2.
What are the key properties of 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione?
3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione has a molecular weight of 382.50 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dioxapentacyclo[12.10.2.05,10.015,24.017,22]hexacosa-1(24),14,25-triene-2,13-dione is sourced from PubChem (CID 129244721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).