(1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane

C16H21ClO — CID 11086664

IUPAC(1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESC[C@@H]1[C@H](Oc2cccc(Cl)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H21ClO/c1-10-14-7-11(16(14,2)3)8-15(10)18-13-6-4-5-12(17)9-13/h4-6,9-11,14-15H,7-8H2,1-3H3/t10-,11+,14-,15+/m0/s1
InChIKeyFSSGKJHQVZPHMS-IDTSFGKNSA-N
MW264.80 g/mol
LogP4.79
Rot. Bonds2

About (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane

(1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane (PubChem CID 11086664) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane
PubChem CID11086664
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name(1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESC[C@@H]1[C@H](Oc2cccc(Cl)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H21ClO/c1-10-14-7-11(16(14,2)3)8-15(10)18-13-6-4-5-12(17)9-13/h4-6,9-11,14-15H,7-8H2,1-3H3/t10-,11+,14-,15+/m0/s1
InChIKeyFSSGKJHQVZPHMS-IDTSFGKNSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane (CID 11086664) is (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane is C[C@@H]1[C@H](Oc2cccc(Cl)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The InChIKey is FSSGKJHQVZPHMS-IDTSFGKNSA-N. The full InChI is InChI=1S/C16H21ClO/c1-10-14-7-11(16(14,2)3)8-15(10)18-13-6-4-5-12(17)9-13/h4-6,9-11,14-15H,7-8H2,1-3H3/t10-,11+,14-,15+/m0/s1.
What are the key properties of (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane?
(1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane has a molecular weight of 264.80 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 11086664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).