1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one

C26H32O4 — CID 101131014

IUPAC1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one
SMILESCCCCC(=O)c1c2ccc(c1O)CCc1ccc(c(O)c1C(=O)CCCC)CC2
InChIInChI=1S/C26H32O4/c1-3-5-7-21(27)23-17-9-13-19(25(23)29)16-12-18-10-14-20(15-11-17)26(30)24(18)22(28)8-6-4-2/h9-10,13-14,29-30H,3-8,11-12,15-16H2,1-2H3
InChIKeyPRDYTJNIBIDLGH-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.73
Rot. Bonds8

About 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one

1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one (PubChem CID 101131014) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one.

Molecular Properties

Compound Name1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one
PubChem CID101131014
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one
SMILESCCCCC(=O)c1c2ccc(c1O)CCc1ccc(c(O)c1C(=O)CCCC)CC2
InChIInChI=1S/C26H32O4/c1-3-5-7-21(27)23-17-9-13-19(25(23)29)16-12-18-10-14-20(15-11-17)26(30)24(18)22(28)8-6-4-2/h9-10,13-14,29-30H,3-8,11-12,15-16H2,1-2H3
InChIKeyPRDYTJNIBIDLGH-UHFFFAOYSA-N
XLogP5.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one?
The IUPAC name of 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one (CID 101131014) is 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one.
What is the SMILES notation for 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one?
The canonical SMILES for 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one is CCCCC(=O)c1c2ccc(c1O)CCc1ccc(c(O)c1C(=O)CCCC)CC2.
What is the InChIKey of 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one?
The InChIKey is PRDYTJNIBIDLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-3-5-7-21(27)23-17-9-13-19(25(23)29)16-12-18-10-14-20(15-11-17)26(30)24(18)22(28)8-6-4-2/h9-10,13-14,29-30H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one?
1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one has a molecular weight of 408.54 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one is sourced from PubChem (CID 101131014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).