(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane

C16H22O — CID 10988075

IUPAC(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
SMILESC[C@@H]1[C@H](Oc2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H22O/c1-11-14-9-12(16(14,2)3)10-15(11)17-13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t11-,12+,14-,15+/m0/s1
InChIKeySUDXKFZTIMDWMM-MYZSUADSSA-N
MW230.35 g/mol
LogP4.14
Rot. Bonds2

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

(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane (PubChem CID 10988075) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
PubChem CID10988075
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
SMILESC[C@@H]1[C@H](Oc2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H22O/c1-11-14-9-12(16(14,2)3)10-15(11)17-13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t11-,12+,14-,15+/m0/s1
InChIKeySUDXKFZTIMDWMM-MYZSUADSSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.14
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)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane?
The IUPAC name of (1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane (CID 10988075) is (1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane is C[C@@H]1[C@H](Oc2ccccc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane?
The InChIKey is SUDXKFZTIMDWMM-MYZSUADSSA-N. The full InChI is InChI=1S/C16H22O/c1-11-14-9-12(16(14,2)3)10-15(11)17-13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10H2,1-3H3/t11-,12+,14-,15+/m0/s1.
What are the key properties of (1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane?
(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane has a molecular weight of 230.35 g/mol, XLogP of 4.14, 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)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane is sourced from PubChem (CID 10988075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).