(1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane

C25H30O2 — CID 101004163

IUPAC(1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1O[C@@H](OC(c3ccccc3)c3ccccc3)C[C@H]21
InChIInChI=1S/C25H30O2/c1-24(2)20-14-15-25(24,3)23-19(20)16-21(27-23)26-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-23H,14-16H2,1-3H3/t19-,20-,21-,23-,25+/m1/s1
InChIKeyABFJPTFNGSSKQO-IMMNJVOHSA-N
MW362.51 g/mol
LogP5.98
Rot. Bonds4

About (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane

(1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane (PubChem CID 101004163) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
PubChem CID101004163
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name(1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1O[C@@H](OC(c3ccccc3)c3ccccc3)C[C@H]21
InChIInChI=1S/C25H30O2/c1-24(2)20-14-15-25(24,3)23-19(20)16-21(27-23)26-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-23H,14-16H2,1-3H3/t19-,20-,21-,23-,25+/m1/s1
InChIKeyABFJPTFNGSSKQO-IMMNJVOHSA-N
XLogP5.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane (CID 101004163) is (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1O[C@@H](OC(c3ccccc3)c3ccccc3)C[C@H]21.
What is the InChIKey of (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
The InChIKey is ABFJPTFNGSSKQO-IMMNJVOHSA-N. The full InChI is InChI=1S/C25H30O2/c1-24(2)20-14-15-25(24,3)23-19(20)16-21(27-23)26-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-23H,14-16H2,1-3H3/t19-,20-,21-,23-,25+/m1/s1.
What are the key properties of (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
(1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane has a molecular weight of 362.51 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6R,7R)-4-benzhydryloxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 101004163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).