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

C23H28O3 — CID 124974068

IUPAC(1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-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]2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H28O3/c1-15-20-13-17(14-21(15)24)23(2,3)26-22(20)16-9-11-19(12-10-16)25-18-7-5-4-6-8-18/h4-12,15,17,20-22,24H,13-14H2,1-3H3/t15-,17-,20+,21-,22-/m0/s1
InChIKeyKODDIFNVOUZOBE-VQRRFNJKSA-N
MW352.47 g/mol
LogP5.35
Rot. Bonds3

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

(1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol (PubChem CID 124974068) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name(1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol
PubChem CID124974068
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-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]2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H28O3/c1-15-20-13-17(14-21(15)24)23(2,3)26-22(20)16-9-11-19(12-10-16)25-18-7-5-4-6-8-18/h4-12,15,17,20-22,24H,13-14H2,1-3H3/t15-,17-,20+,21-,22-/m0/s1
InChIKeyKODDIFNVOUZOBE-VQRRFNJKSA-N
XLogP5.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of (1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol (CID 124974068) is (1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for (1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for (1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-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]2c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol?
The InChIKey is KODDIFNVOUZOBE-VQRRFNJKSA-N. The full InChI is InChI=1S/C23H28O3/c1-15-20-13-17(14-21(15)24)23(2,3)26-22(20)16-9-11-19(12-10-16)25-18-7-5-4-6-8-18/h4-12,15,17,20-22,24H,13-14H2,1-3H3/t15-,17-,20+,21-,22-/m0/s1.
What are the key properties of (1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol?
(1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol has a molecular weight of 352.47 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 124974068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).