(4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one

C18H28O5 — CID 92981903

IUPAC(4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
SMILESC/C=C(\C)[C@@]1(O)C(C)=C(OC)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)15(21-8)14(19)16(22-10(2)3)17(18)23-11(4)5/h9-11,20H,1-8H3/b12-9+/t18-/m1/s1
InChIKeyHQZOYKNUYCBVGD-ZPHJMFTNSA-N
MW324.42 g/mol
LogP3.25
Rot. Bonds6

About (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one

(4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one (PubChem CID 92981903) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
PubChem CID92981903
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one
SMILESC/C=C(\C)[C@@]1(O)C(C)=C(OC)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)15(21-8)14(19)16(22-10(2)3)17(18)23-11(4)5/h9-11,20H,1-8H3/b12-9+/t18-/m1/s1
InChIKeyHQZOYKNUYCBVGD-ZPHJMFTNSA-N
XLogP3.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10495163
CID 10495163
CID 10806795
CID 10806795
CID 86124831
CID 86124831
CID 121399557
CID 121399557
CID 123261910
CID 123261910
CID 123501860
CID 123501860
CID 153163930
CID 153163930
CID 10519013
CID 10519013
CID 10682370
CID 10682370
CID 10711114
CID 10711114
CID 10805921
CID 10805921
CID 10826608
CID 10826608

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
The IUPAC name of (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one (CID 92981903) is (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one is C/C=C(\C)[C@@]1(O)C(C)=C(OC)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
The InChIKey is HQZOYKNUYCBVGD-ZPHJMFTNSA-N. The full InChI is InChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)15(21-8)14(19)16(22-10(2)3)17(18)23-11(4)5/h9-11,20H,1-8H3/b12-9+/t18-/m1/s1.
What are the key properties of (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one?
(4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one has a molecular weight of 324.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E)-but-2-en-2-yl]-4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 92981903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).