(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate

C34H62O9 — CID 75046221

IUPAC(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate
SMILESCCCCCCCCCCCC(O)CCCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)OC
InChIInChI=1S/C34H62O9/c1-7-8-9-10-11-12-13-14-15-19-28(36)20-17-16-18-24(2)21-25(3)22-26(4)30(37)27(5)33(40)43-29(23-35)31(38)32(39)34(41)42-6/h22,24-25,27-29,31-32,35-36,38-39H,7-21,23H2,1-6H3
InChIKeyZWXNTVDOCZMZEJ-UHFFFAOYSA-N
MW614.86 g/mol
LogP5.44
Rot. Bonds26

About (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate

(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate (PubChem CID 75046221) has the molecular formula C34H62O9 and a molecular weight of 614.86 g/mol. Its IUPAC name is (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate.

Molecular Properties

Compound Name(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate
PubChem CID75046221
Molecular FormulaC34H62O9
Molecular Weight614.86 g/mol
Exact Mass614.44
IUPAC Name(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate
SMILESCCCCCCCCCCCC(O)CCCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)OC
InChIInChI=1S/C34H62O9/c1-7-8-9-10-11-12-13-14-15-19-28(36)20-17-16-18-24(2)21-25(3)22-26(4)30(37)27(5)33(40)43-29(23-35)31(38)32(39)34(41)42-6/h22,24-25,27-29,31-32,35-36,38-39H,7-21,23H2,1-6H3
InChIKeyZWXNTVDOCZMZEJ-UHFFFAOYSA-N
XLogP5.44
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.86
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate?
The IUPAC name of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate (CID 75046221) is (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate.
What is the SMILES notation for (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate?
The canonical SMILES for (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate is CCCCCCCCCCCC(O)CCCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(=O)OC.
What is the InChIKey of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate?
The InChIKey is ZWXNTVDOCZMZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O9/c1-7-8-9-10-11-12-13-14-15-19-28(36)20-17-16-18-24(2)21-25(3)22-26(4)30(37)27(5)33(40)43-29(23-35)31(38)32(39)34(41)42-6/h22,24-25,27-29,31-32,35-36,38-39H,7-21,23H2,1-6H3.
What are the key properties of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate?
(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate has a molecular weight of 614.86 g/mol, XLogP of 5.44, 26 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) 13-hydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoate is sourced from PubChem (CID 75046221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).