(1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

C25H30O — CID 134870750

IUPAC(1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H](CCC=C(c2ccccc2)c2ccccc2)[C@]2(C)CC[C@H]1O2
InChIInChI=1S/C25H30O/c1-24(2)22(25(3)18-17-23(24)26-25)16-10-15-21(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-15,22-23H,10,16-18H2,1-3H3/t22-,23-,25+/m1/s1
InChIKeyYWSKUXLCMXOFHA-OYRHQHFDSA-N
MW346.51 g/mol
LogP6.49
Rot. Bonds5

About (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 134870750) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID134870750
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name(1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H](CCC=C(c2ccccc2)c2ccccc2)[C@]2(C)CC[C@H]1O2
InChIInChI=1S/C25H30O/c1-24(2)22(25(3)18-17-23(24)26-25)16-10-15-21(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-15,22-23H,10,16-18H2,1-3H3/t22-,23-,25+/m1/s1
InChIKeyYWSKUXLCMXOFHA-OYRHQHFDSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 134870750) is (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is CC1(C)[C@@H](CCC=C(c2ccccc2)c2ccccc2)[C@]2(C)CC[C@H]1O2.
What is the InChIKey of (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is YWSKUXLCMXOFHA-OYRHQHFDSA-N. The full InChI is InChI=1S/C25H30O/c1-24(2)22(25(3)18-17-23(24)26-25)16-10-15-21(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-15,22-23H,10,16-18H2,1-3H3/t22-,23-,25+/m1/s1.
What are the key properties of (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 346.51 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 134870750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).