[(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate

C20H30O5 — CID 58280602

IUPAC[(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)CCCCOC(=O)CCCc1ccccc1
InChIInChI=1S/C20H30O5/c1-20(2,15-21)19(24)17(22)12-6-7-14-25-18(23)13-8-11-16-9-4-3-5-10-16/h3-5,9-10,19,21,24H,6-8,11-15H2,1-2H3/t19-/m0/s1
InChIKeySFHTZZNFYYVITD-IBGZPJMESA-N
MW350.45 g/mol
LogP2.67
Rot. Bonds12

About [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate

[(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate (PubChem CID 58280602) has the molecular formula C20H30O5 and a molecular weight of 350.45 g/mol. Its IUPAC name is [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate
PubChem CID58280602
Molecular FormulaC20H30O5
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name[(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)CCCCOC(=O)CCCc1ccccc1
InChIInChI=1S/C20H30O5/c1-20(2,15-21)19(24)17(22)12-6-7-14-25-18(23)13-8-11-16-9-4-3-5-10-16/h3-5,9-10,19,21,24H,6-8,11-15H2,1-2H3/t19-/m0/s1
InChIKeySFHTZZNFYYVITD-IBGZPJMESA-N
XLogP2.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate?
The IUPAC name of [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate (CID 58280602) is [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate.
What is the SMILES notation for [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate?
The canonical SMILES for [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate is CC(C)(CO)[C@@H](O)C(=O)CCCCOC(=O)CCCc1ccccc1.
What is the InChIKey of [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate?
The InChIKey is SFHTZZNFYYVITD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30O5/c1-20(2,15-21)19(24)17(22)12-6-7-14-25-18(23)13-8-11-16-9-4-3-5-10-16/h3-5,9-10,19,21,24H,6-8,11-15H2,1-2H3/t19-/m0/s1.
What are the key properties of [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate?
[(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate has a molecular weight of 350.45 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate is sourced from PubChem (CID 58280602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).