(3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one

C30H52O6 — CID 139583850

IUPAC(3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one
SMILESCCC(O)CCCC1OC(=O)/C=C/C=C/CC(O)CC(O)C(C)C(O)C(C)C/C(C)=C/C(C)CC1C
InChIInChI=1S/C30H52O6/c1-7-25(31)13-11-14-28-22(4)17-20(2)16-21(3)18-23(5)30(35)24(6)27(33)19-26(32)12-9-8-10-15-29(34)36-28/h8-10,15-16,20,22-28,30-33,35H,7,11-14,17-19H2,1-6H3/b9-8+,15-10+,21-16+
InChIKeyPYWGGTVYWYWKTF-YYCHHVQGSA-N
MW508.74 g/mol
LogP5.10
Rot. Bonds5

About (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one

(3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one (PubChem CID 139583850) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one.

Molecular Properties

Compound Name(3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one
PubChem CID139583850
Molecular FormulaC30H52O6
Molecular Weight508.74 g/mol
Exact Mass508.38
IUPAC Name(3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one
SMILESCCC(O)CCCC1OC(=O)/C=C/C=C/CC(O)CC(O)C(C)C(O)C(C)C/C(C)=C/C(C)CC1C
InChIInChI=1S/C30H52O6/c1-7-25(31)13-11-14-28-22(4)17-20(2)16-21(3)18-23(5)30(35)24(6)27(33)19-26(32)12-9-8-10-15-29(34)36-28/h8-10,15-16,20,22-28,30-33,35H,7,11-14,17-19H2,1-6H3/b9-8+,15-10+,21-16+
InChIKeyPYWGGTVYWYWKTF-YYCHHVQGSA-N
XLogP5.10
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one?
The IUPAC name of (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one (CID 139583850) is (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one.
What is the SMILES notation for (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one?
The canonical SMILES for (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one is CCC(O)CCCC1OC(=O)/C=C/C=C/CC(O)CC(O)C(C)C(O)C(C)C/C(C)=C/C(C)CC1C.
What is the InChIKey of (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one?
The InChIKey is PYWGGTVYWYWKTF-YYCHHVQGSA-N. The full InChI is InChI=1S/C30H52O6/c1-7-25(31)13-11-14-28-22(4)17-20(2)16-21(3)18-23(5)30(35)24(6)27(33)19-26(32)12-9-8-10-15-29(34)36-28/h8-10,15-16,20,22-28,30-33,35H,7,11-14,17-19H2,1-6H3/b9-8+,15-10+,21-16+.
What are the key properties of (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one?
(3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one has a molecular weight of 508.74 g/mol, XLogP of 5.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,15E)-8,10,12-trihydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one is sourced from PubChem (CID 139583850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).