6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione

C24H28O5 — CID 163013640

IUPAC6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione
SMILESCCCC=C1OC(=O)C2=C1CCC1C3C4=C(C(=CCCC)OC4=O)C(CC3O)C21
InChIInChI=1S/C24H28O5/c1-3-5-7-16-12-9-10-13-18(21(12)23(26)28-16)14-11-15(25)19(13)22-20(14)17(8-6-4-2)29-24(22)27/h7-8,13-15,18-19,25H,3-6,9-11H2,1-2H3
InChIKeyXJWHYHJLIGBXTB-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.10
Rot. Bonds4

About 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione

6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione (PubChem CID 163013640) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione.

Molecular Properties

Compound Name6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione
PubChem CID163013640
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione
SMILESCCCC=C1OC(=O)C2=C1CCC1C3C4=C(C(=CCCC)OC4=O)C(CC3O)C21
InChIInChI=1S/C24H28O5/c1-3-5-7-16-12-9-10-13-18(21(12)23(26)28-16)14-11-15(25)19(13)22-20(14)17(8-6-4-2)29-24(22)27/h7-8,13-15,18-19,25H,3-6,9-11H2,1-2H3
InChIKeyXJWHYHJLIGBXTB-UHFFFAOYSA-N
XLogP4.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione?
The IUPAC name of 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione (CID 163013640) is 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione.
What is the SMILES notation for 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione?
The canonical SMILES for 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione is CCCC=C1OC(=O)C2=C1CCC1C3C4=C(C(=CCCC)OC4=O)C(CC3O)C21.
What is the InChIKey of 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione?
The InChIKey is XJWHYHJLIGBXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-3-5-7-16-12-9-10-13-18(21(12)23(26)28-16)14-11-15(25)19(13)22-20(14)17(8-6-4-2)29-24(22)27/h7-8,13-15,18-19,25H,3-6,9-11H2,1-2H3.
What are the key properties of 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione?
6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione has a molecular weight of 396.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-di(butylidene)-18-hydroxy-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-3(7),12(16)-diene-4,13-dione is sourced from PubChem (CID 163013640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).