methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate

C22H29IO4 — CID 163592717

IUPACmethyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCI)c(C(=O)OC)c1O
InChIInChI=1S/C22H29IO4/c1-13(2)16-9-8-14(3)11-17(16)20-18(24)12-15(7-5-6-10-23)19(21(20)25)22(26)27-4/h11-12,16-17,24-25H,1,5-10H2,2-4H3/t16-,17+/m0/s1
InChIKeyGQVJSIDHVNMNBG-DLBZAZTESA-N
MW484.37 g/mol
LogP5.66
Rot. Bonds7

About methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate

methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate (PubChem CID 163592717) has the molecular formula C22H29IO4 and a molecular weight of 484.37 g/mol. Its IUPAC name is methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate
PubChem CID163592717
Molecular FormulaC22H29IO4
Molecular Weight484.37 g/mol
Exact Mass484.11
IUPAC Namemethyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCI)c(C(=O)OC)c1O
InChIInChI=1S/C22H29IO4/c1-13(2)16-9-8-14(3)11-17(16)20-18(24)12-15(7-5-6-10-23)19(21(20)25)22(26)27-4/h11-12,16-17,24-25H,1,5-10H2,2-4H3/t16-,17+/m0/s1
InChIKeyGQVJSIDHVNMNBG-DLBZAZTESA-N
XLogP5.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoate
CID 138457044
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
CID 160532095
CID 160532095
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
CID 167362663
2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 129189725
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 170610378
N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide
CID 159357884
2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide
CID 166826242

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate?
The IUPAC name of methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate (CID 163592717) is methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate.
What is the SMILES notation for methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate?
The canonical SMILES for methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCI)c(C(=O)OC)c1O.
What is the InChIKey of methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate?
The InChIKey is GQVJSIDHVNMNBG-DLBZAZTESA-N. The full InChI is InChI=1S/C22H29IO4/c1-13(2)16-9-8-14(3)11-17(16)20-18(24)12-15(7-5-6-10-23)19(21(20)25)22(26)27-4/h11-12,16-17,24-25H,1,5-10H2,2-4H3/t16-,17+/m0/s1.
What are the key properties of methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate?
methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate has a molecular weight of 484.37 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate is sourced from PubChem (CID 163592717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).