[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate

C19H26O4 — CID 135563664

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1
InChIInChI=1S/C19H26O4/c1-18(2)13-6-7-19(18,3)16(10-13)23-17(20)12-8-14(21-4)11-15(9-12)22-5/h8-9,11,13,16H,6-7,10H2,1-5H3/t13-,16+,19+/m0/s1
InChIKeyGXJRQCMXVCLYPV-URKNILKWSA-N
MW318.41 g/mol
LogP4.08
Rot. Bonds4

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate (PubChem CID 135563664) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate
PubChem CID135563664
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1
InChIInChI=1S/C19H26O4/c1-18(2)13-6-7-19(18,3)16(10-13)23-17(20)12-8-14(21-4)11-15(9-12)22-5/h8-9,11,13,16H,6-7,10H2,1-5H3/t13-,16+,19+/m0/s1
InChIKeyGXJRQCMXVCLYPV-URKNILKWSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate (CID 135563664) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate?
The InChIKey is GXJRQCMXVCLYPV-URKNILKWSA-N. The full InChI is InChI=1S/C19H26O4/c1-18(2)13-6-7-19(18,3)16(10-13)23-17(20)12-8-14(21-4)11-15(9-12)22-5/h8-9,11,13,16H,6-7,10H2,1-5H3/t13-,16+,19+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate has a molecular weight of 318.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 135563664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).