benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

C18H22O4 — CID 176891968

IUPACbenzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)OC(=O)c3ccccc3)(CC1O)C2(C)C
InChIInChI=1S/C18H22O4/c1-16(2)17(3)9-10-18(16,11-13(17)19)15(21)22-14(20)12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3
InChIKeyBYUQJMAVYSFNCF-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.95
Rot. Bonds2

About benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 176891968) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namebenzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID176891968
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namebenzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)OC(=O)c3ccccc3)(CC1O)C2(C)C
InChIInChI=1S/C18H22O4/c1-16(2)17(3)9-10-18(16,11-13(17)19)15(21)22-14(20)12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3
InChIKeyBYUQJMAVYSFNCF-UHFFFAOYSA-N
XLogP2.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 6543385
(1-methylcyclopropyl) benzoate
CID 14416714
(3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 4713555
1-(1-methylcyclopentyl)ethenyl benzoate
CID 140564913
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(1-methylcyclohex-3-en-1-yl) benzoate
CID 134859069
benzoyl benzoate;methylperoxymethane
CID 88758305
CID 162308474
CID 162308474
iron;2-oxopropanoyl benzoate
CID 174449626
(1S,3S,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
CID 136912631
(10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
CID 174181867
(1,2-dimethylcyclohexyl) benzoate
CID 67593313

Frequently Asked Questions

What is the IUPAC name of benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 176891968) is benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)OC(=O)c3ccccc3)(CC1O)C2(C)C.
What is the InChIKey of benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is BYUQJMAVYSFNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-16(2)17(3)9-10-18(16,11-13(17)19)15(21)22-14(20)12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3.
What are the key properties of benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate?
benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 176891968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).