2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid

C23H26O5S — CID 175370865

IUPAC2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2cc(C)ccc2S(=O)(=O)O)cc1O
InChIInChI=1S/C23H26O5S/c1-13(2)17-7-5-14(3)10-19(17)23-20(24)11-16(12-21(23)25)18-9-15(4)6-8-22(18)29(26,27)28/h6,8-12,17,19,24-25H,1,5,7H2,2-4H3,(H,26,27,28)/t17-,19+/m0/s1
InChIKeyQFVGLEVVNZTWIU-PKOBYXMFSA-N
MW414.52 g/mol
LogP5.34
Rot. Bonds4

About 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid

2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid (PubChem CID 175370865) has the molecular formula C23H26O5S and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid
PubChem CID175370865
Molecular FormulaC23H26O5S
Molecular Weight414.52 g/mol
Exact Mass414.15
IUPAC Name2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2cc(C)ccc2S(=O)(=O)O)cc1O
InChIInChI=1S/C23H26O5S/c1-13(2)17-7-5-14(3)10-19(17)23-20(24)11-16(12-21(23)25)18-9-15(4)6-8-22(18)29(26,27)28/h6,8-12,17,19,24-25H,1,5,7H2,2-4H3,(H,26,27,28)/t17-,19+/m0/s1
InChIKeyQFVGLEVVNZTWIU-PKOBYXMFSA-N
XLogP5.34
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid (CID 175370865) is 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2cc(C)ccc2S(=O)(=O)O)cc1O.
What is the InChIKey of 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid?
The InChIKey is QFVGLEVVNZTWIU-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H26O5S/c1-13(2)17-7-5-14(3)10-19(17)23-20(24)11-16(12-21(23)25)18-9-15(4)6-8-22(18)29(26,27)28/h6,8-12,17,19,24-25H,1,5,7H2,2-4H3,(H,26,27,28)/t17-,19+/m0/s1.
What are the key properties of 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid?
2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid has a molecular weight of 414.52 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175370865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).