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

C18H26O2 — CID 110134734

IUPAC(4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol
SMILESCc1ccc([C@@H]2OC(C)(C)C3CC2[C@H](C)[C@@H](O)C3)cc1
InChIInChI=1S/C18H26O2/c1-11-5-7-13(8-6-11)17-15-9-14(18(3,4)20-17)10-16(19)12(15)2/h5-8,12,14-17,19H,9-10H2,1-4H3/t12-,14?,15?,16-,17-/m0/s1
InChIKeyKORZUHCGNVBBMC-ADNWXIBMSA-N
MW274.40 g/mol
LogP3.87
Rot. Bonds1

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

(4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol (PubChem CID 110134734) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name(4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol
PubChem CID110134734
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol
SMILESCc1ccc([C@@H]2OC(C)(C)C3CC2[C@H](C)[C@@H](O)C3)cc1
InChIInChI=1S/C18H26O2/c1-11-5-7-13(8-6-11)17-15-9-14(18(3,4)20-17)10-16(19)12(15)2/h5-8,12,14-17,19H,9-10H2,1-4H3/t12-,14?,15?,16-,17-/m0/s1
InChIKeyKORZUHCGNVBBMC-ADNWXIBMSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of (4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol (CID 110134734) is (4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for (4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for (4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol is Cc1ccc([C@@H]2OC(C)(C)C3CC2[C@H](C)[C@@H](O)C3)cc1.
What is the InChIKey of (4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol?
The InChIKey is KORZUHCGNVBBMC-ADNWXIBMSA-N. The full InChI is InChI=1S/C18H26O2/c1-11-5-7-13(8-6-11)17-15-9-14(18(3,4)20-17)10-16(19)12(15)2/h5-8,12,14-17,19H,9-10H2,1-4H3/t12-,14?,15?,16-,17-/m0/s1.
What are the key properties of (4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol?
(4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol has a molecular weight of 274.40 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-2,2,6-trimethyl-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 110134734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).