[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate

C18H24O3 — CID 129437617

IUPAC[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C
InChIInChI=1S/C18H24O3/c1-11-7-5-6-8-12(11)16(19)21-15-9-13-14(17(13,2)3)10-18(15,4)20/h5-8,13-15,20H,9-10H2,1-4H3/t13-,14+,15-,18+/m1/s1
InChIKeyARTDFTDTHWPDJT-FSZRXZPDSA-N
MW288.39 g/mol
LogP3.34
Rot. Bonds2

About [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate

[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate (PubChem CID 129437617) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate.

Molecular Properties

Compound Name[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate
PubChem CID129437617
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C
InChIInChI=1S/C18H24O3/c1-11-7-5-6-8-12(11)16(19)21-15-9-13-14(17(13,2)3)10-18(15,4)20/h5-8,13-15,20H,9-10H2,1-4H3/t13-,14+,15-,18+/m1/s1
InChIKeyARTDFTDTHWPDJT-FSZRXZPDSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate?
The IUPAC name of [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate (CID 129437617) is [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate.
What is the SMILES notation for [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate?
The canonical SMILES for [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C.
What is the InChIKey of [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate?
The InChIKey is ARTDFTDTHWPDJT-FSZRXZPDSA-N. The full InChI is InChI=1S/C18H24O3/c1-11-7-5-6-8-12(11)16(19)21-15-9-13-14(17(13,2)3)10-18(15,4)20/h5-8,13-15,20H,9-10H2,1-4H3/t13-,14+,15-,18+/m1/s1.
What are the key properties of [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate?
[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate has a molecular weight of 288.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate is sourced from PubChem (CID 129437617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).