(2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione

C22H30O4 — CID 162890487

IUPAC(2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione
SMILESCC(C)=CCC/C(C)=C/C[C@]1(C)C(=O)C(C)=C(O)C2=C1O[C@H](C)CC2=O
InChIInChI=1S/C22H30O4/c1-13(2)8-7-9-14(3)10-11-22(6)20(25)16(5)19(24)18-17(23)12-15(4)26-21(18)22/h8,10,15,24H,7,9,11-12H2,1-6H3/b14-10+/t15-,22-/m1/s1
InChIKeyOEDQLGJPWHJKOM-BRKLXWMCSA-N
MW358.48 g/mol
LogP5.12
Rot. Bonds5

About (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione

(2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione (PubChem CID 162890487) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione.

Molecular Properties

Compound Name(2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione
PubChem CID162890487
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione
SMILESCC(C)=CCC/C(C)=C/C[C@]1(C)C(=O)C(C)=C(O)C2=C1O[C@H](C)CC2=O
InChIInChI=1S/C22H30O4/c1-13(2)8-7-9-14(3)10-11-22(6)20(25)16(5)19(24)18-17(23)12-15(4)26-21(18)22/h8,10,15,24H,7,9,11-12H2,1-6H3/b14-10+/t15-,22-/m1/s1
InChIKeyOEDQLGJPWHJKOM-BRKLXWMCSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.12
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

8-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,7-dione
CID 78200714
(3R)-2,3,5-trimethyl-6-oxido-4-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-diene-1-carboxylate
CID 137333726
2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-4-methyl-2H-furan-5-one
CID 69099244
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
CID 102479495
1-[1-(3,7-dimethylocta-2,6-dienyl)cyclopropyl]ethanone
CID 68613852
1-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanone
CID 59350120
(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825
(6S)-2-acetyl-4-[[3-butanoyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 162938956
(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 171422854
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane
CID 71587623
(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 139031176

Frequently Asked Questions

What is the IUPAC name of (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione?
The IUPAC name of (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione (CID 162890487) is (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione.
What is the SMILES notation for (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione?
The canonical SMILES for (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione is CC(C)=CCC/C(C)=C/C[C@]1(C)C(=O)C(C)=C(O)C2=C1O[C@H](C)CC2=O.
What is the InChIKey of (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione?
The InChIKey is OEDQLGJPWHJKOM-BRKLXWMCSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(2)8-7-9-14(3)10-11-22(6)20(25)16(5)19(24)18-17(23)12-15(4)26-21(18)22/h8,10,15,24H,7,9,11-12H2,1-6H3/b14-10+/t15-,22-/m1/s1.
What are the key properties of (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione?
(2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione has a molecular weight of 358.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione is sourced from PubChem (CID 162890487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).