4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one

C34H56O7 — CID 163031326

IUPAC4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one
SMILESO=C1C=CC(O)C(CC(O)CC(O)CC(O)CC(O)CC(O)CCCCCCCCCCCCc2ccccc2)C1
InChIInChI=1S/C34H56O7/c35-28(17-13-8-6-4-2-1-3-5-7-10-14-26-15-11-9-12-16-26)22-31(38)24-33(40)25-32(39)23-30(37)21-27-20-29(36)18-19-34(27)41/h9,11-12,15-16,18-19,27-28,30-35,37-41H,1-8,10,13-14,17,20-25H2
InChIKeyRHHHPSARQGVPNU-UHFFFAOYSA-N
MW576.82 g/mol
LogP4.78
Rot. Bonds23

About 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one

4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one (PubChem CID 163031326) has the molecular formula C34H56O7 and a molecular weight of 576.82 g/mol. Its IUPAC name is 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one
PubChem CID163031326
Molecular FormulaC34H56O7
Molecular Weight576.82 g/mol
Exact Mass576.40
IUPAC Name4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one
SMILESO=C1C=CC(O)C(CC(O)CC(O)CC(O)CC(O)CC(O)CCCCCCCCCCCCc2ccccc2)C1
InChIInChI=1S/C34H56O7/c35-28(17-13-8-6-4-2-1-3-5-7-10-14-26-15-11-9-12-16-26)22-31(38)24-33(40)25-32(39)23-30(37)21-27-20-29(36)18-19-34(27)41/h9,11-12,15-16,18-19,27-28,30-35,37-41H,1-8,10,13-14,17,20-25H2
InChIKeyRHHHPSARQGVPNU-UHFFFAOYSA-N
XLogP4.78
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 54.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one with MolForge

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Related Compounds

[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate
CID 163001172
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CID 24766229
2-(2-hydroxy-6-phenylhexyl)-2,3-dihydropyran-6-one
CID 74817578
15-phenylpentadecane-1,1-diol
CID 139927269
3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
CID 75995977
2,2-dimethyl-8-phenyloctan-4-ol
CID 164840740
(3R,5R)-8-phenyloct-1-ene-3,5-diol
CID 118075336
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-methyl-7-phenylhept-2-en-4-ol
CID 71663928
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
6-(oxiran-2-yl)-1-phenyloctan-4-ol
CID 90772894
2-methyl-7-phenylheptan-3-ol
CID 10976646

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one (CID 163031326) is 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one is O=C1C=CC(O)C(CC(O)CC(O)CC(O)CC(O)CC(O)CCCCCCCCCCCCc2ccccc2)C1.
What is the InChIKey of 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one?
The InChIKey is RHHHPSARQGVPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O7/c35-28(17-13-8-6-4-2-1-3-5-7-10-14-26-15-11-9-12-16-26)22-31(38)24-33(40)25-32(39)23-30(37)21-27-20-29(36)18-19-34(27)41/h9,11-12,15-16,18-19,27-28,30-35,37-41H,1-8,10,13-14,17,20-25H2.
What are the key properties of 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one?
4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one has a molecular weight of 576.82 g/mol, XLogP of 4.78, 23 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one is sourced from PubChem (CID 163031326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).