(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate

C18H22O5 — CID 22922405

IUPAC(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC1C=C(C)C(=O)CC(C)(C)C1O
InChIInChI=1S/C18H22O5/c1-11-9-15(16(20)18(2,3)10-13(11)19)23-17(21)12-7-5-6-8-14(12)22-4/h5-9,15-16,20H,10H2,1-4H3
InChIKeyOLRHGQCVKRPEPX-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.53
Rot. Bonds3

About (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate

(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate (PubChem CID 22922405) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate.

Molecular Properties

Compound Name(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate
PubChem CID22922405
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC1C=C(C)C(=O)CC(C)(C)C1O
InChIInChI=1S/C18H22O5/c1-11-9-15(16(20)18(2,3)10-13(11)19)23-17(21)12-7-5-6-8-14(12)22-4/h5-9,15-16,20H,10H2,1-4H3
InChIKeyOLRHGQCVKRPEPX-UHFFFAOYSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,2-dimethylcyclopropyl)-(2-methoxyphenyl)methanone
CID 107003800
ethane;methyl 2-methoxybenzoate
CID 178037044
cyclohexyl 2-methoxybenzenecarboperoxoate
CID 173268005
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 115269834
[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate
CID 174182076
[(2R,3S,4R)-3-acetyloxy-2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-4-yl] 2-methoxybenzoate
CID 23392831
[(8aR)-3-(2-methoxybenzoyl)oxy-1,4a-dimethyl-4-(2-methylphenyl)-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl] 2-methoxybenzoate
CID 174196017
[(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate
CID 7065948
[(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate
CID 776169
1-[2-(2-methoxyphenyl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
CID 62933610
(2-methylcyclohexyl) 2-methoxybenzenecarboperoxoate
CID 173266386
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate?
The IUPAC name of (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate (CID 22922405) is (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate.
What is the SMILES notation for (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate?
The canonical SMILES for (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate is COc1ccccc1C(=O)OC1C=C(C)C(=O)CC(C)(C)C1O.
What is the InChIKey of (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate?
The InChIKey is OLRHGQCVKRPEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-11-9-15(16(20)18(2,3)10-13(11)19)23-17(21)12-7-5-6-8-14(12)22-4/h5-9,15-16,20H,10H2,1-4H3.
What are the key properties of (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate?
(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate has a molecular weight of 318.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate is sourced from PubChem (CID 22922405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).