CID 156665828

C21H29BO4 — CID 156665828

IUPAC—
SMILES[B]C1=C(CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C(O)=C1C(=O)CC(C)C
InChIInChI=1S/C21H29BO4/c1-12(2)7-8-15-18(22)17(16(23)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,25-26H,8,10-11H2,1-6H3/t21-/m0/s1
InChIKeySDHWGPBICRJUBZ-NRFANRHFSA-N
MW356.27 g/mol
LogP3.86
Rot. Bonds7

About CID 156665828

CID 156665828 (PubChem CID 156665828) has the molecular formula C21H29BO4 and a molecular weight of 356.27 g/mol.

Molecular Properties

Compound NameCID 156665828
PubChem CID156665828
Molecular FormulaC21H29BO4
Molecular Weight356.27 g/mol
Exact Mass356.22
IUPAC Name—
SMILES[B]C1=C(CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C(O)=C1C(=O)CC(C)C
InChIInChI=1S/C21H29BO4/c1-12(2)7-8-15-18(22)17(16(23)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,25-26H,8,10-11H2,1-6H3/t21-/m0/s1
InChIKeySDHWGPBICRJUBZ-NRFANRHFSA-N
XLogP3.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Humulone
CID 442911
(6S)-3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
CID 72625
Cohumulone
CID 196915
3,5,6-Trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
CID 193681
3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
CID 549481
(6S)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 44566590
Posthumulone
CID 12314502
(r)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(3-methyl-2-oxobutyl)cyclohexa-2,4-dien-1-one, lead salt
CID 111411
(6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 25200458
(6R)-3,5,6-trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 46239916
(6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 154496106
(4R)-4,5-dihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate
CID 25203320

Frequently Asked Questions

What is the IUPAC name of CID 156665828?
The IUPAC name of CID 156665828 (CID 156665828) is not available.
What is the SMILES notation for CID 156665828?
The canonical SMILES for CID 156665828 is [B]C1=C(CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C(O)=C1C(=O)CC(C)C.
What is the InChIKey of CID 156665828?
The InChIKey is SDHWGPBICRJUBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29BO4/c1-12(2)7-8-15-18(22)17(16(23)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,25-26H,8,10-11H2,1-6H3/t21-/m0/s1.
What are the key properties of CID 156665828?
CID 156665828 has a molecular weight of 356.27 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156665828 is sourced from PubChem (CID 156665828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).