(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol

C21H28O2 — CID 11077850

IUPAC(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C#CCCOCc1ccccc1)C2
InChIInChI=1S/C21H28O2/c1-19(2)18-11-13-20(19,3)21(22,15-18)12-7-8-14-23-16-17-9-5-4-6-10-17/h4-6,9-10,18,22H,8,11,13-16H2,1-3H3/t18-,20-,21-/m1/s1
InChIKeyQCJINYLCIOWARF-HMXCVIKNSA-N
MW312.45 g/mol
LogP4.17
Rot. Bonds4

About (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol

(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 11077850) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID11077850
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C#CCCOCc1ccccc1)C2
InChIInChI=1S/C21H28O2/c1-19(2)18-11-13-20(19,3)21(22,15-18)12-7-8-14-23-16-17-9-5-4-6-10-17/h4-6,9-10,18,22H,8,11,13-16H2,1-3H3/t18-,20-,21-/m1/s1
InChIKeyQCJINYLCIOWARF-HMXCVIKNSA-N
XLogP4.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol (CID 11077850) is (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C#CCCOCc1ccccc1)C2.
What is the InChIKey of (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is QCJINYLCIOWARF-HMXCVIKNSA-N. The full InChI is InChI=1S/C21H28O2/c1-19(2)18-11-13-20(19,3)21(22,15-18)12-7-8-14-23-16-17-9-5-4-6-10-17/h4-6,9-10,18,22H,8,11,13-16H2,1-3H3/t18-,20-,21-/m1/s1.
What are the key properties of (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol?
(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 312.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11077850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).