(6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione

C22H30O5 — CID 162934739

IUPAC(6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione
SMILESCOc1c(C)cc(O)cc1/C=C/[C@](C)(O)CC(=O)/C=C(\C)CCCC(C)=O
InChIInChI=1S/C22H30O5/c1-15(7-6-8-17(3)23)11-20(25)14-22(4,26)10-9-18-13-19(24)12-16(2)21(18)27-5/h9-13,24,26H,6-8,14H2,1-5H3/b10-9+,15-11+/t22-/m0/s1
InChIKeyDMSQHIJLAFYSCV-IEUWFWLSSA-N
MW374.48 g/mol
LogP4.14
Rot. Bonds10

About (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione

(6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione (PubChem CID 162934739) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione.

Molecular Properties

Compound Name(6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione
PubChem CID162934739
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione
SMILESCOc1c(C)cc(O)cc1/C=C/[C@](C)(O)CC(=O)/C=C(\C)CCCC(C)=O
InChIInChI=1S/C22H30O5/c1-15(7-6-8-17(3)23)11-20(25)14-22(4,26)10-9-18-13-19(24)12-16(2)21(18)27-5/h9-13,24,26H,6-8,14H2,1-5H3/b10-9+,15-11+/t22-/m0/s1
InChIKeyDMSQHIJLAFYSCV-IEUWFWLSSA-N
XLogP4.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z,10S,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione
CID 162934740
(6E,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione
CID 71665624
(1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione
CID 162881967
(2E,6E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6-diene-5,12-dione
CID 5373289
(2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one
CID 127051028
4-methoxy-3,5-dimethylphenol
CID 643378
5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one
CID 6481822
1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
CID 163021208
5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one
CID 115236229
4-(2-methoxy-3,4,6-trimethylanilino)butan-2-one
CID 115235463
(E)-1-chloro-4-(4-methoxy-3,5-dimethylphenyl)but-3-en-2-one
CID 83056822
5-(4-methoxy-N,2,3,6-tetramethylanilino)pentan-2-one
CID 115236416

Frequently Asked Questions

What is the IUPAC name of (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione?
The IUPAC name of (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione (CID 162934739) is (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione.
What is the SMILES notation for (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione?
The canonical SMILES for (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione is COc1c(C)cc(O)cc1/C=C/[C@](C)(O)CC(=O)/C=C(\C)CCCC(C)=O.
What is the InChIKey of (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione?
The InChIKey is DMSQHIJLAFYSCV-IEUWFWLSSA-N. The full InChI is InChI=1S/C22H30O5/c1-15(7-6-8-17(3)23)11-20(25)14-22(4,26)10-9-18-13-19(24)12-16(2)21(18)27-5/h9-13,24,26H,6-8,14H2,1-5H3/b10-9+,15-11+/t22-/m0/s1.
What are the key properties of (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione?
(6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione has a molecular weight of 374.48 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10R,11E)-10-hydroxy-12-(5-hydroxy-2-methoxy-3-methylphenyl)-6,10-dimethyldodeca-6,11-diene-2,8-dione is sourced from PubChem (CID 162934739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).