(4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol

C17H22ClFO2 — CID 110134740

IUPAC(4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol
SMILESC[C@H]1C2CC(C[C@@H]1O)C(C)(C)O[C@H]2c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H22ClFO2/c1-9-12-7-11(8-15(9)20)17(2,3)21-16(12)10-4-5-14(19)13(18)6-10/h4-6,9,11-12,15-16,20H,7-8H2,1-3H3/t9-,11?,12?,15-,16-/m0/s1
InChIKeyPZGYRBVQVUTRMQ-DUMKSCCPSA-N
MW312.81 g/mol
LogP4.35
Rot. Bonds1

About (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol

(4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol (PubChem CID 110134740) has the molecular formula C17H22ClFO2 and a molecular weight of 312.81 g/mol. Its IUPAC name is (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name(4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol
PubChem CID110134740
Molecular FormulaC17H22ClFO2
Molecular Weight312.81 g/mol
Exact Mass312.13
IUPAC Name(4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol
SMILESC[C@H]1C2CC(C[C@@H]1O)C(C)(C)O[C@H]2c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H22ClFO2/c1-9-12-7-11(8-15(9)20)17(2,3)21-16(12)10-4-5-14(19)13(18)6-10/h4-6,9,11-12,15-16,20H,7-8H2,1-3H3/t9-,11?,12?,15-,16-/m0/s1
InChIKeyPZGYRBVQVUTRMQ-DUMKSCCPSA-N
XLogP4.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.81
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol (CID 110134740) is (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol is C[C@H]1C2CC(C[C@@H]1O)C(C)(C)O[C@H]2c1ccc(F)c(Cl)c1.
What is the InChIKey of (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol?
The InChIKey is PZGYRBVQVUTRMQ-DUMKSCCPSA-N. The full InChI is InChI=1S/C17H22ClFO2/c1-9-12-7-11(8-15(9)20)17(2,3)21-16(12)10-4-5-14(19)13(18)6-10/h4-6,9,11-12,15-16,20H,7-8H2,1-3H3/t9-,11?,12?,15-,16-/m0/s1.
What are the key properties of (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol?
(4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol has a molecular weight of 312.81 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-4-(3-chloro-4-fluorophenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 110134740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).