(1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol

C17H23ClO2 — CID 124941839

IUPAC(1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol
SMILESC[C@H]1[C@H]2C[C@@H](C[C@@H]1O)C(C)(C)O[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C17H23ClO2/c1-10-14-8-12(9-15(10)19)17(2,3)20-16(14)11-5-4-6-13(18)7-11/h4-7,10,12,14-16,19H,8-9H2,1-3H3/t10-,12-,14+,15-,16-/m0/s1
InChIKeyAQGCMIBCUQQOOU-UHELNEPMSA-N
MW294.82 g/mol
LogP4.21
Rot. Bonds1

About (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol

(1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol (PubChem CID 124941839) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name(1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol
PubChem CID124941839
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name(1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol
SMILESC[C@H]1[C@H]2C[C@@H](C[C@@H]1O)C(C)(C)O[C@H]2c1cccc(Cl)c1
InChIInChI=1S/C17H23ClO2/c1-10-14-8-12(9-15(10)19)17(2,3)20-16(14)11-5-4-6-13(18)7-11/h4-7,10,12,14-16,19H,8-9H2,1-3H3/t10-,12-,14+,15-,16-/m0/s1
InChIKeyAQGCMIBCUQQOOU-UHELNEPMSA-N
XLogP4.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol (CID 124941839) is (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol is C[C@H]1[C@H]2C[C@@H](C[C@@H]1O)C(C)(C)O[C@H]2c1cccc(Cl)c1.
What is the InChIKey of (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol?
The InChIKey is AQGCMIBCUQQOOU-UHELNEPMSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-10-14-8-12(9-15(10)19)17(2,3)20-16(14)11-5-4-6-13(18)7-11/h4-7,10,12,14-16,19H,8-9H2,1-3H3/t10-,12-,14+,15-,16-/m0/s1.
What are the key properties of (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol?
(1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol has a molecular weight of 294.82 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6S,7S)-4-(3-chlorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 124941839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).