(4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate

C23H34O6 — CID 163040266

IUPAC(4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CCC(C)(O)CCCC(C)(C)C(O)C=C2C)ccc1O
InChIInChI=1S/C23H34O6/c1-15-13-20(25)22(2,3)10-6-11-23(4,27)12-9-18(15)29-21(26)16-7-8-17(24)19(14-16)28-5/h7-8,13-14,18,20,24-25,27H,6,9-12H2,1-5H3
InChIKeyLIYLUZKKDZZNBL-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.97
Rot. Bonds3

About (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate

(4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate (PubChem CID 163040266) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name(4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate
PubChem CID163040266
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name(4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CCC(C)(O)CCCC(C)(C)C(O)C=C2C)ccc1O
InChIInChI=1S/C23H34O6/c1-15-13-20(25)22(2,3)10-6-11-23(4,27)12-9-18(15)29-21(26)16-7-8-17(24)19(14-16)28-5/h7-8,13-14,18,20,24-25,27H,6,9-12H2,1-5H3
InChIKeyLIYLUZKKDZZNBL-UHFFFAOYSA-N
XLogP3.97
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl) 4-hydroxy-3-methoxybenzoate
CID 75149695
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
(3,3-dimethylcyclopentyl) 4-hydroxy-3-methoxybenzoate
CID 70901489
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305
(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate
CID 162923228
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate
CID 122423267
[(3R,3aS,5R,8aR)-3a-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-5-yl] 3,4-dimethoxybenzoate
CID 14313704
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)
CID 67408860
[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate
CID 162894972

Frequently Asked Questions

What is the IUPAC name of (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate?
The IUPAC name of (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate (CID 163040266) is (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC2CCC(C)(O)CCCC(C)(C)C(O)C=C2C)ccc1O.
What is the InChIKey of (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate?
The InChIKey is LIYLUZKKDZZNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-15-13-20(25)22(2,3)10-6-11-23(4,27)12-9-18(15)29-21(26)16-7-8-17(24)19(14-16)28-5/h7-8,13-14,18,20,24-25,27H,6,9-12H2,1-5H3.
What are the key properties of (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate?
(4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate has a molecular weight of 406.52 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dihydroxy-2,5,5,9-tetramethylcycloundec-2-en-1-yl) 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 163040266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).