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

C32H58O9 — CID 10196778

IUPAC(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate
SMILESCCCCCCCCCC(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/C32H58O9/c1-7-8-9-10-11-12-13-17-26(34)18-15-14-16-22(2)19-23(3)20-24(4)28(35)25(5)31(38)41-27(21-33)29(36)30(37)32(39)40-6/h20,22-23,25-27,29-30,33-34,36-37H,7-19,21H2,1-6H3/b24-20+
InChIKeyQHPZOAHXDUCMHY-HIXSDJFHSA-N
MW586.81 g/mol
LogP4.66
Rot. Bonds24

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

(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate (PubChem CID 10196778) has the molecular formula C32H58O9 and a molecular weight of 586.81 g/mol. Its IUPAC name is (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate.

Molecular Properties

Compound Name(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate
PubChem CID10196778
Molecular FormulaC32H58O9
Molecular Weight586.81 g/mol
Exact Mass586.41
IUPAC Name(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate
SMILESCCCCCCCCCC(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/C32H58O9/c1-7-8-9-10-11-12-13-17-26(34)18-15-14-16-22(2)19-23(3)20-24(4)28(35)25(5)31(38)41-27(21-33)29(36)30(37)32(39)40-6/h20,22-23,25-27,29-30,33-34,36-37H,7-19,21H2,1-6H3/b24-20+
InChIKeyQHPZOAHXDUCMHY-HIXSDJFHSA-N
XLogP4.66
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.81
LogP ≤ 54.66
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) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate?
The IUPAC name of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate (CID 10196778) is (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate.
What is the SMILES notation for (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate?
The canonical SMILES for (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate is CCCCCCCCCC(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) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate?
The InChIKey is QHPZOAHXDUCMHY-HIXSDJFHSA-N. The full InChI is InChI=1S/C32H58O9/c1-7-8-9-10-11-12-13-17-26(34)18-15-14-16-22(2)19-23(3)20-24(4)28(35)25(5)31(38)41-27(21-33)29(36)30(37)32(39)40-6/h20,22-23,25-27,29-30,33-34,36-37H,7-19,21H2,1-6H3/b24-20+.
What are the key properties of (1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate?
(1,3,4-trihydroxy-5-methoxy-5-oxopentan-2-yl) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate has a molecular weight of 586.81 g/mol, XLogP of 4.66, 24 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) (E)-13-hydroxy-2,4,6,8-tetramethyl-3-oxodocos-4-enoate is sourced from PubChem (CID 10196778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).