(1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol

C16H21ClO2 — CID 132548207

IUPAC(1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol
SMILESC[C@]12CCCC[C@](O)(O1)[C@@H](Cc1ccccc1Cl)C2
InChIInChI=1S/C16H21ClO2/c1-15-8-4-5-9-16(18,19-15)13(11-15)10-12-6-2-3-7-14(12)17/h2-3,6-7,13,18H,4-5,8-11H2,1H3/t13-,15+,16-/m0/s1
InChIKeyQGFPWHZVLCLRDI-IMJJTQAJSA-N
MW280.79 g/mol
LogP3.94
Rot. Bonds2

About (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol

(1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol (PubChem CID 132548207) has the molecular formula C16H21ClO2 and a molecular weight of 280.79 g/mol. Its IUPAC name is (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol.

Molecular Properties

Compound Name(1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol
PubChem CID132548207
Molecular FormulaC16H21ClO2
Molecular Weight280.79 g/mol
Exact Mass280.12
IUPAC Name(1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol
SMILESC[C@]12CCCC[C@](O)(O1)[C@@H](Cc1ccccc1Cl)C2
InChIInChI=1S/C16H21ClO2/c1-15-8-4-5-9-16(18,19-15)13(11-15)10-12-6-2-3-7-14(12)17/h2-3,6-7,13,18H,4-5,8-11H2,1H3/t13-,15+,16-/m0/s1
InChIKeyQGFPWHZVLCLRDI-IMJJTQAJSA-N
XLogP3.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol?
The IUPAC name of (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol (CID 132548207) is (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol.
What is the SMILES notation for (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol?
The canonical SMILES for (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol is C[C@]12CCCC[C@](O)(O1)[C@@H](Cc1ccccc1Cl)C2.
What is the InChIKey of (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol?
The InChIKey is QGFPWHZVLCLRDI-IMJJTQAJSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-15-8-4-5-9-16(18,19-15)13(11-15)10-12-6-2-3-7-14(12)17/h2-3,6-7,13,18H,4-5,8-11H2,1H3/t13-,15+,16-/m0/s1.
What are the key properties of (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol?
(1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol has a molecular weight of 280.79 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8S)-8-[(2-chlorophenyl)methyl]-6-methyl-9-oxabicyclo[4.2.1]nonan-1-ol is sourced from PubChem (CID 132548207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).