[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate

C17H22O4 — CID 102122902

IUPAC[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)c1cc(O)ccc1O
InChIInChI=1S/C17H22O4/c1-16(2)10-6-7-17(3,9-10)15(16)21-14(20)12-8-11(18)4-5-13(12)19/h4-5,8,10,15,18-19H,6-7,9H2,1-3H3/t10-,15-,17+/m0/s1
InChIKeyGTVBZRPBECDRLX-GLZQIGESSA-N
MW290.36 g/mol
LogP3.47
Rot. Bonds2

About [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate

[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate (PubChem CID 102122902) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate.

Molecular Properties

Compound Name[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate
PubChem CID102122902
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)c1cc(O)ccc1O
InChIInChI=1S/C17H22O4/c1-16(2)10-6-7-17(3,9-10)15(16)21-14(20)12-8-11(18)4-5-13(12)19/h4-5,8,10,15,18-19H,6-7,9H2,1-3H3/t10-,15-,17+/m0/s1
InChIKeyGTVBZRPBECDRLX-GLZQIGESSA-N
XLogP3.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate with MolForge

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Related Compounds

trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate
CID 101216321
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 86119234
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
CID 14518144
O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate
CID 130018039
3-ethylpentan-3-yl 2,5-dihydroxybenzoate
CID 139603219
[dibutyl-(2,5-dihydroxybenzoyl)oxystannyl] 2,5-dihydroxybenzoate
CID 16707575
2-piperidin-4-ylpropan-2-yl 2,5-dihydroxybenzoate
CID 155075349
(2R,4aR,6S)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6-hydroxy-5,5-dimethyl-1,3,4,4a,6,7-hexahydronaphthalene-2-carboxylic acid
CID 146682400
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207
triphenyl-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]silane
CID 102431329
N-cyclopropyl-2,5-dihydroxy-N-methylbenzamide
CID 107722324

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate?
The IUPAC name of [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate (CID 102122902) is [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate.
What is the SMILES notation for [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate?
The canonical SMILES for [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate is CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)c1cc(O)ccc1O.
What is the InChIKey of [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate?
The InChIKey is GTVBZRPBECDRLX-GLZQIGESSA-N. The full InChI is InChI=1S/C17H22O4/c1-16(2)10-6-7-17(3,9-10)15(16)21-14(20)12-8-11(18)4-5-13(12)19/h4-5,8,10,15,18-19H,6-7,9H2,1-3H3/t10-,15-,17+/m0/s1.
What are the key properties of [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate?
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate has a molecular weight of 290.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate is sourced from PubChem (CID 102122902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).