(8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one

C20H26O4 — CID 162874522

IUPAC(8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one
SMILESCC(C)=CC[C@@H]1C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2
InChIInChI=1S/C20H26O4/c1-11(2)7-8-13-17(22)15(16(21)12(3)4)18(23)14-9-10-20(5,6)24-19(13)14/h7,9-10,12-13,23H,8H2,1-6H3/t13-/m1/s1
InChIKeyOZOBTTQQRGYNPA-CYBMUJFWSA-N
MW330.42 g/mol
LogP4.20
Rot. Bonds4

About (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one

(8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one (PubChem CID 162874522) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one.

Molecular Properties

Compound Name(8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one
PubChem CID162874522
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one
SMILESCC(C)=CC[C@@H]1C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2
InChIInChI=1S/C20H26O4/c1-11(2)7-8-13-17(22)15(16(21)12(3)4)18(23)14-9-10-20(5,6)24-19(13)14/h7,9-10,12-13,23H,8H2,1-6H3/t13-/m1/s1
InChIKeyOZOBTTQQRGYNPA-CYBMUJFWSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
CID 11015139
(1S,9S,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
CID 101117449
(4R)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11348617
(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 10993379
(1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
CID 163093584
(4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 59356143
5-hydroxy-4-(3-methylbutanoyl)-2,6,6-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 51397980
(4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 46240015
(2S,6R)-5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 162928425
(1R,9S,11S)-9-benzoyl-4,4,10,10-tetramethyl-11-(3-methylbut-2-enyl)-1-[[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]methyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
CID 134815854
3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 21264694
(1S,5S)-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101491236

Frequently Asked Questions

What is the IUPAC name of (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one?
The IUPAC name of (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one (CID 162874522) is (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one.
What is the SMILES notation for (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one?
The canonical SMILES for (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one is CC(C)=CC[C@@H]1C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2.
What is the InChIKey of (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one?
The InChIKey is OZOBTTQQRGYNPA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)7-8-13-17(22)15(16(21)12(3)4)18(23)14-9-10-20(5,6)24-19(13)14/h7,9-10,12-13,23H,8H2,1-6H3/t13-/m1/s1.
What are the key properties of (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one?
(8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one has a molecular weight of 330.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one is sourced from PubChem (CID 162874522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).