2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol

C24H30O5S — CID 155575952

IUPAC2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)C2COC2)c1O
InChIInChI=1S/C24H30O5S/c1-5-6-7-8-17-12-21(25)22(20-11-16(4)9-10-19(20)15(2)3)23(26)24(17)30(27,28)18-13-29-14-18/h9-12,18,25-26H,2,5-8,13-14H2,1,3-4H3
InChIKeyVXZAWRQNVPQHIZ-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.01
Rot. Bonds8

About 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol

2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol (PubChem CID 155575952) has the molecular formula C24H30O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol
PubChem CID155575952
Molecular FormulaC24H30O5S
Molecular Weight430.57 g/mol
Exact Mass430.18
IUPAC Name2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)C2COC2)c1O
InChIInChI=1S/C24H30O5S/c1-5-6-7-8-17-12-21(25)22(20-11-16(4)9-10-19(20)15(2)3)23(26)24(17)30(27,28)18-13-29-14-18/h9-12,18,25-26H,2,5-8,13-14H2,1,3-4H3
InChIKeyVXZAWRQNVPQHIZ-UHFFFAOYSA-N
XLogP5.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.01
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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Related Compounds

2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid
CID 155576040
4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 155576082
sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576039
N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576135
2-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 175870750
N-benzyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576052
2,2,2-trifluoroethyl 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576152
4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 171933983
2,4-dihydroxy-N,N-dimethyl-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-propylbenzenesulfonamide
CID 155575917
methyl N-[[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]methyl]-N-ethylcarbamate
CID 156715952
2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-propylbenzene-1,3-diol
CID 59444390
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol (CID 155575952) is 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol is C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)C2COC2)c1O.
What is the InChIKey of 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol?
The InChIKey is VXZAWRQNVPQHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5S/c1-5-6-7-8-17-12-21(25)22(20-11-16(4)9-10-19(20)15(2)3)23(26)24(17)30(27,28)18-13-29-14-18/h9-12,18,25-26H,2,5-8,13-14H2,1,3-4H3.
What are the key properties of 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol?
2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol has a molecular weight of 430.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 155575952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).