(4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one

C11H14O4 — CID 52913670

IUPAC(4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CC[C@]1(O)C=C(OC)C(=O)C=C1OC
InChIInChI=1S/C11H14O4/c1-4-5-11(13)7-9(14-2)8(12)6-10(11)15-3/h4,6-7,13H,1,5H2,2-3H3/t11-/m0/s1
InChIKeyDBWCSXUWHNNVMA-NSHDSACASA-N
MW210.23 g/mol
LogP0.94
Rot. Bonds4

About (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one

(4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one (PubChem CID 52913670) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID52913670
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CC[C@]1(O)C=C(OC)C(=O)C=C1OC
InChIInChI=1S/C11H14O4/c1-4-5-11(13)7-9(14-2)8(12)6-10(11)15-3/h4,6-7,13H,1,5H2,2-3H3/t11-/m0/s1
InChIKeyDBWCSXUWHNNVMA-NSHDSACASA-N
XLogP0.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-(1-hydroxy-2-methylpropyl)-4H-pyran-4-one
CID 199785
4-Hydroperoxy-2-methoxy-4-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-one
CID 24951197
4-Hydroxy-2-methoxy-4-propylcyclohexa-2,5-dien-1-one
CID 176469548
4-Hydroxy-2,3-dimethoxy-6-methylcyclohexa-2,5-dien-1-one
CID 66794103
3,4,5-Trihydroxy-2-methoxybenzo[7]annulen-6-one
CID 71505383
4-Hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one
CID 86124831
3-Hydroxy-6-(hydroxymethyl)-2-(3-methylbut-3-en-2-yl)pyran-4-one
CID 117838188
3-Hydroxy-6-(hydroxymethyl)-2-(2-methylpropyl)pyran-4-one
CID 142476474
5-Hydroxy-2-(2-hydroxypropan-2-yl)pyran-4-one
CID 155665937
4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one
CID 10826608
3-Hydroxy-2-(1-hydroxypropyl)pyran-4-one
CID 11084309
(4R)-4-but-2-ynyl-4-hydroxy-3-methoxycyclohexa-2,5-dien-1-one
CID 15267285

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one (CID 52913670) is (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one is C=CC[C@]1(O)C=C(OC)C(=O)C=C1OC.
What is the InChIKey of (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The InChIKey is DBWCSXUWHNNVMA-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-11(13)7-9(14-2)8(12)6-10(11)15-3/h4,6-7,13H,1,5H2,2-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one?
(4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one has a molecular weight of 210.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-2,5-dimethoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 52913670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).