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

C18H28O5 — CID 92980950

IUPAC(6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
SMILESC/C=C(\C)[C@]1(O)C(=O)C(OC(C)C)=C(OC(C)C)C(OC)=C1C
InChIInChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)14(21-8)15(22-10(2)3)16(17(18)19)23-11(4)5/h9-11,20H,1-8H3/b12-9+/t18-/m1/s1
InChIKeyNWEFXNZDFPQTBL-ZPHJMFTNSA-N
MW324.42 g/mol
LogP3.25
Rot. Bonds6

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

(6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one (PubChem CID 92980950) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
PubChem CID92980950
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
SMILESC/C=C(\C)[C@]1(O)C(=O)C(OC(C)C)=C(OC(C)C)C(OC)=C1C
InChIInChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)14(21-8)15(22-10(2)3)16(17(18)19)23-11(4)5/h9-11,20H,1-8H3/b12-9+/t18-/m1/s1
InChIKeyNWEFXNZDFPQTBL-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'}

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Launch Full Analysis

Related Compounds

4-Ethyl-6-fluoro-3-methoxy-2,4-di(propan-2-yloxy)cyclohexa-1,5-diene-1-carboxylic acid
CID 140595992
4-Geranyloxy-1-(2-methylpropanoyl)-phloroglucinol
CID 154926385
4-Hydroxy-4-isopropenyl-2,3-diisopropoxy-6-methoxy-5-methyl-2,5-cyclohexadien-1-one
CID 10495163
6-(Cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 10592971
4-Acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 77174725
Methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate
CID 141206795
1-[(9E)-4-ethenyl-7,8,11a-trihydroxy-5,10-dimethyl-1,11-dihydrocyclonona[c]pyran-3-ylidene]-1-hydroxypropan-2-one
CID 173489953
6-Hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-one
CID 10519013
6-hydroxy-2,3-diisopropoxy-4-methoxy-5-methyl-6-[(1E)-1-methyl-1-propenyl]-2,4-cyclohexadien-1-one
CID 10711114
4-hydroxy-2,3-diisopropoxy-6-methoxy-5-methyl-4-[(1E)-1-methyl-1-propenyl]-2,5-cyclohexadien-1-one
CID 10805921
(6S)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 92980949
(4S)-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 92981902

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one (CID 92980950) is (6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one is C/C=C(\C)[C@]1(O)C(=O)C(OC(C)C)=C(OC(C)C)C(OC)=C1C.
What is the InChIKey of (6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one?
The InChIKey is NWEFXNZDFPQTBL-ZPHJMFTNSA-N. The full InChI is InChI=1S/C18H28O5/c1-9-12(6)18(20)13(7)14(21-8)15(22-10(2)3)16(17(18)19)23-11(4)5/h9-11,20H,1-8H3/b12-9+/t18-/m1/s1.
What are the key properties of (6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one?
(6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-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 (6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 92980950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).