[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone

C20H30O2 — CID 101198513

IUPAC[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone
SMILESC[C@@H]1[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C20H30O2/c1-12-13-5-7-14(8-6-13)16(12)17(21)20(22)11-15-9-10-19(20,4)18(15,2)3/h5,7,12-16,22H,6,8-11H2,1-4H3/t12-,13+,14-,15+,16+,19+,20-/m0/s1
InChIKeyTYRSBMUVVRBLNI-AKGTUPFUSA-N
MW302.46 g/mol
LogP3.98
Rot. Bonds2

About [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone

[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone (PubChem CID 101198513) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone.

Molecular Properties

Compound Name[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone
PubChem CID101198513
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone
SMILESC[C@@H]1[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C20H30O2/c1-12-13-5-7-14(8-6-13)16(12)17(21)20(22)11-15-9-10-19(20,4)18(15,2)3/h5,7,12-16,22H,6,8-11H2,1-4H3/t12-,13+,14-,15+,16+,19+,20-/m0/s1
InChIKeyTYRSBMUVVRBLNI-AKGTUPFUSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone?
The IUPAC name of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone (CID 101198513) is [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone.
What is the SMILES notation for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone?
The canonical SMILES for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone is C[C@@H]1[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone?
The InChIKey is TYRSBMUVVRBLNI-AKGTUPFUSA-N. The full InChI is InChI=1S/C20H30O2/c1-12-13-5-7-14(8-6-13)16(12)17(21)20(22)11-15-9-10-19(20,4)18(15,2)3/h5,7,12-16,22H,6,8-11H2,1-4H3/t12-,13+,14-,15+,16+,19+,20-/m0/s1.
What are the key properties of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone?
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone has a molecular weight of 302.46 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone is sourced from PubChem (CID 101198513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).